HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=1729",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=1727",
"results": [
{
"id": "mp-757292",
"created_at": "2022-09-04T14:40:04.606871Z",
"structure_string": "Li12 Si24 Ni4 O60\n1.0\n7.046634 -8.420852 0.000000\n7.046634 8.420852 0.000000\n0.000000 0.000000 10.009275\nLi Si Ni O\n12 24 4 60\ndirect\n0.234511 0.234511 0.000000 Li\n0.018137 0.481863 0.250000 Li\n0.481863 0.018137 0.750000 Li\n0.265489 0.265489 0.500000 Li\n0.433625 0.566375 0.714994 Li\n0.933625 0.066375 0.785006 Li\n0.566375 0.433625 0.285006 Li\n0.066375 0.933625 0.214994 Li\n0.734511 0.734511 0.500000 Li\n0.981863 0.518137 0.750000 Li\n0.518137 0.981863 0.250000 Li\n0.765489 0.765489 0.000000 Li\n0.186572 0.044216 0.802435 Si\n0.044216 0.186572 0.197565 Si\n0.455784 0.313428 0.697565 Si\n0.313428 0.455784 0.302435 Si\n0.261173 0.518667 0.007288 Si\n0.761173 0.018667 0.492712 Si\n0.018667 0.761173 0.507288 Si\n0.518667 0.261173 0.992712 Si\n0.076167 0.702970 0.044969 Si\n0.576167 0.202970 0.455031 Si\n0.702970 0.076167 0.955031 Si\n0.202970 0.576167 0.544969 Si\n0.297030 0.923833 0.044969 Si\n0.797030 0.423833 0.455031 Si\n0.923833 0.297030 0.955031 Si\n0.423833 0.797030 0.544969 Si\n0.481333 0.738827 0.007288 Si\n0.981333 0.238827 0.492712 Si\n0.738827 0.481333 0.992712 Si\n0.238827 0.981333 0.507288 Si\n0.686572 0.544216 0.697565 Si\n0.544216 0.686572 0.302435 Si\n0.955784 0.813428 0.802435 Si\n0.813428 0.955784 0.197565 Si\n0.342664 0.157336 0.250000 Ni\n0.157336 0.342664 0.750000 Ni\n0.657336 0.842664 0.750000 Ni\n0.842664 0.657336 0.250000 Ni\n0.017159 0.280917 0.079342 O\n0.280917 0.017159 0.920658 O\n0.262063 0.030938 0.663119 O\n0.030938 0.262063 0.336881 O\n0.170845 0.138688 0.168094 O\n0.138688 0.170845 0.831906 O\n0.100636 0.259492 0.588601 O\n0.259492 0.100636 0.411399 O\n0.010418 0.643311 0.176830 O\n0.510418 0.143311 0.323170 O\n0.643311 0.010418 0.823170 O\n0.143311 0.510418 0.676830 O\n0.399364 0.240508 0.088601 O\n0.240508 0.399364 0.911399 O\n0.329155 0.361312 0.668094 O\n0.361312 0.329155 0.331906 O\n0.237937 0.469062 0.163119 O\n0.469062 0.237937 0.836881 O\n0.482841 0.219083 0.579342 O\n0.219083 0.482841 0.420658 O\n0.115031 0.667091 0.481841 O\n0.615031 0.167091 0.018159 O\n0.667091 0.115031 0.518159 O\n0.167091 0.615031 0.981841 O\n0.403583 0.596417 0.988097 O\n0.657175 0.342825 0.420115 O\n0.438056 0.561944 0.300513 O\n0.061944 0.938056 0.800513 O\n0.842825 0.157175 0.920115 O\n0.903583 0.096417 0.511903 O\n0.938056 0.061944 0.199487 O\n0.596417 0.403583 0.011903 O\n0.561944 0.438056 0.699487 O\n0.157175 0.842825 0.079885 O\n0.096417 0.903583 0.488097 O\n0.342825 0.657175 0.579885 O\n0.332909 0.884969 0.481841 O\n0.884969 0.332909 0.518159 O\n0.832909 0.384969 0.018159 O\n0.384969 0.832909 0.981841 O\n0.780917 0.517159 0.579342 O\n0.517159 0.780917 0.420658 O\n0.762063 0.530938 0.836881 O\n0.530938 0.762063 0.163119 O\n0.670845 0.638688 0.331906 O\n0.638688 0.670845 0.668094 O\n0.759492 0.600636 0.088601 O\n0.600636 0.759492 0.911399 O\n0.856689 0.489582 0.323170 O\n0.989582 0.356689 0.823170 O\n0.356689 0.989582 0.176830 O\n0.489582 0.856689 0.676830 O\n0.899364 0.740508 0.411399 O\n0.740508 0.899364 0.588601 O\n0.861312 0.829155 0.168094 O\n0.829155 0.861312 0.831906 O\n0.737937 0.969062 0.336881 O\n0.969062 0.737937 0.663119 O\n0.982841 0.719083 0.920658 O\n0.719083 0.982841 0.079342 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 2.7288313686823233,
"density_atomic": 0.0841840147368196,
"volume": 1187.8739724236857,
"volume_molar": 7.153544267075794,
"formula_full": "Li12 Si24 Ni4 O60",
"formula_reduced": "Li3Si6NiO15",
"formula_anonymous": "AB3C6D15",
"energy": -756.11287202,
"energy_per_atom": -7.5611287202,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -704.72887202,
"band_gap": 2.1011,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0072791,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.191000Z",
"spacegroup": 64
},
{
"id": "mp-757291",
"created_at": "2022-09-04T14:45:18.179399Z",
"structure_string": "Cr2 Co1 Ni3 P6 O24\n1.0\n7.154967 -4.295684 0.000000\n7.154967 4.295684 0.000000\n4.575934 0.000000 6.979060\nCr Co Ni P O\n2 1 3 6 24\ndirect\n0.000551 0.000551 0.000551 Cr\n0.500274 0.500274 0.500274 Cr\n0.860284 0.860284 0.860284 Co\n0.357749 0.357749 0.357749 Ni\n0.141983 0.141983 0.141983 Ni\n0.641816 0.641816 0.641816 Ni\n0.458728 0.750214 0.044872 P\n0.750214 0.044872 0.458728 P\n0.044872 0.458728 0.750214 P\n0.950415 0.547096 0.248060 P\n0.248060 0.950415 0.547096 P\n0.547096 0.248060 0.950415 P\n0.666885 0.897823 0.498421 O\n0.897823 0.498421 0.666885 O\n0.498421 0.666885 0.897823 O\n0.253739 0.904409 0.054510 O\n0.615861 0.824673 0.002339 O\n0.439639 0.602697 0.252082 O\n0.904409 0.054510 0.253739 O\n0.602697 0.252082 0.439639 O\n0.990831 0.396071 0.171439 O\n0.252082 0.439639 0.602697 O\n0.937204 0.754750 0.087349 O\n0.171439 0.990831 0.396071 O\n0.824673 0.002339 0.615861 O\n0.054510 0.253739 0.904409 O\n0.744507 0.567861 0.397712 O\n0.002339 0.615861 0.824673 O\n0.397712 0.744507 0.567861 O\n0.087349 0.937204 0.754750 O\n0.567861 0.397712 0.744507 O\n0.396071 0.171439 0.990831 O\n0.754750 0.087349 0.937204 O\n0.513796 0.322016 0.101320 O\n0.101320 0.513796 0.322016 O\n0.322016 0.101320 0.513796 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Cr",
"Co",
"Ni",
"P",
"O"
],
"chemical_system": "Co-Cr-Ni-O-P",
"density": 3.5177636996481225,
"density_atomic": 0.08391422960990502,
"volume": 429.0094798862415,
"volume_molar": 7.176542986803709,
"formula_full": "Cr2 Co1 Ni3 P6 O24",
"formula_reduced": "Cr2CoNi3(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -271.36132938,
"energy_per_atom": -7.537814704999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.61432938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.7729291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.834000Z",
"spacegroup": 146
},
{
"id": "mp-757290",
"created_at": "2022-09-04T14:45:25.956996Z",
"structure_string": "Mg4 H48 Se4 O40\n1.0\n3.714267 5.164918 0.000000\n-3.714267 5.164918 0.000000\n0.000000 3.826701 24.858821\nMg H Se O\n4 48 4 40\ndirect\n0.555449 0.444551 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.444551 0.555449 0.250000 Mg\n0.500000 0.500000 0.000000 Mg\n0.980296 0.432363 0.770820 H\n0.459392 0.836669 0.920485 H\n0.556925 0.774246 0.807418 H\n0.746768 0.791282 0.498137 H\n0.827506 0.419571 0.914869 H\n0.834734 0.495989 0.661563 H\n0.573859 0.828078 0.550606 H\n0.608497 0.699450 0.656131 H\n0.212833 0.846110 0.946724 H\n0.930448 0.214947 0.800315 H\n0.308211 0.820830 0.796239 H\n0.784164 0.191753 0.938195 H\n0.432363 0.980296 0.270820 H\n0.836669 0.459392 0.420485 H\n0.774246 0.556925 0.307418 H\n0.791282 0.746768 0.998137 H\n0.419571 0.827506 0.414869 H\n0.495989 0.834734 0.161563 H\n0.828078 0.573859 0.050606 H\n0.699450 0.608497 0.156131 H\n0.808247 0.215836 0.561805 H\n0.846110 0.212833 0.446724 H\n0.214947 0.930448 0.300315 H\n0.179170 0.691789 0.703761 H\n0.820830 0.308211 0.296239 H\n0.785053 0.069552 0.699685 H\n0.153890 0.787167 0.553276 H\n0.191753 0.784164 0.438195 H\n0.300550 0.391503 0.843869 H\n0.171922 0.426141 0.949394 H\n0.504011 0.165266 0.838437 H\n0.580429 0.172494 0.585131 H\n0.208718 0.253232 0.001863 H\n0.225754 0.443075 0.692582 H\n0.163331 0.540608 0.579515 H\n0.567637 0.019704 0.729180 H\n0.215836 0.808247 0.061805 H\n0.691789 0.179170 0.203761 H\n0.069552 0.785053 0.199685 H\n0.787167 0.153890 0.053276 H\n0.391503 0.300550 0.343869 H\n0.426141 0.171922 0.449394 H\n0.165266 0.504011 0.338437 H\n0.172494 0.580429 0.085131 H\n0.253232 0.208718 0.501863 H\n0.443075 0.225754 0.192582 H\n0.540608 0.163331 0.079515 H\n0.019704 0.567637 0.229180 H\n0.917155 0.817340 0.876701 Se\n0.817340 0.917155 0.376701 Se\n0.182660 0.082845 0.623299 Se\n0.082845 0.182660 0.123299 Se\n0.921959 0.906293 0.936964 O\n0.650223 0.878679 0.863098 O\n0.906293 0.921959 0.436964 O\n0.460033 0.962000 0.618166 O\n0.372885 0.791816 0.952737 O\n0.878679 0.650223 0.363098 O\n0.863527 0.362125 0.780544 O\n0.464420 0.761842 0.779759 O\n0.692625 0.577800 0.680779 O\n0.643966 0.728237 0.522061 O\n0.719530 0.356010 0.937078 O\n0.052157 0.941451 0.828234 O\n0.962000 0.460033 0.118165 O\n0.058549 0.947843 0.671766 O\n0.791816 0.372885 0.452737 O\n0.362125 0.863527 0.280544 O\n0.761842 0.464420 0.279759 O\n0.577800 0.692625 0.180779 O\n0.728237 0.643966 0.022061 O\n0.356010 0.719530 0.437078 O\n0.643990 0.280470 0.562922 O\n0.271763 0.356034 0.977939 O\n0.422200 0.307375 0.819221 O\n0.238158 0.535580 0.720241 O\n0.637875 0.136473 0.719456 O\n0.208184 0.627115 0.547263 O\n0.941451 0.052157 0.328234 O\n0.038000 0.539967 0.881834 O\n0.947843 0.058549 0.171766 O\n0.280470 0.643990 0.062922 O\n0.356034 0.271763 0.477939 O\n0.307375 0.422200 0.319221 O\n0.535580 0.238158 0.220241 O\n0.136473 0.637875 0.219456 O\n0.121321 0.349777 0.636902 O\n0.627115 0.208184 0.047263 O\n0.539967 0.038000 0.381834 O\n0.093707 0.078041 0.563036 O\n0.349777 0.121321 0.136902 O\n0.078041 0.093707 0.063036 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Mg",
"H",
"Se",
"O"
],
"chemical_system": "H-Mg-O-Se",
"density": 1.9175815685154638,
"density_atomic": 0.10065240572288846,
"volume": 953.7775009998544,
"volume_molar": 5.983106629939754,
"formula_full": "Mg4 H48 Se4 O40",
"formula_reduced": "MgH12SeO10",
"formula_anonymous": "ABC10D12",
"energy": -518.5132575599999,
"energy_per_atom": -5.401179766249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -491.0332575599999,
"band_gap": 3.8185,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.610000Z",
"spacegroup": 15
},
{
"id": "mp-757289",
"created_at": "2022-09-04T14:42:25.991076Z",
"structure_string": "Li6 Fe3 Sb1 P6 O24\n1.0\n8.639001 0.000000 0.000000\n4.183181 7.707841 0.000000\n4.273640 2.565596 7.267371\nLi Fe Sb P O\n6 3 1 6 24\ndirect\n0.029158 0.015355 0.007388 Li\n0.729690 0.155665 0.351845 Li\n0.471955 0.497595 0.488398 Li\n0.310712 0.839166 0.638322 Li\n0.643337 0.312573 0.835664 Li\n0.836068 0.638383 0.312963 Li\n0.146787 0.149321 0.140568 Fe\n0.349279 0.360805 0.353258 Fe\n0.647469 0.653482 0.653424 Fe\n0.854058 0.849978 0.851629 Sb\n0.052587 0.751963 0.440702 P\n0.444337 0.050603 0.748604 P\n0.748707 0.444636 0.049909 P\n0.247002 0.542959 0.954284 P\n0.548339 0.960186 0.245559 P\n0.952757 0.242300 0.536572 P\n0.130972 0.260261 0.510517 O\n0.277157 0.532940 0.113982 O\n0.055062 0.924908 0.265412 O\n0.557881 0.111326 0.277136 O\n0.238702 0.601553 0.432901 O\n0.000832 0.810266 0.610905 O\n0.261867 0.078835 0.909282 O\n0.466372 0.224971 0.581474 O\n0.597554 0.433480 0.239833 O\n0.173217 0.393729 0.000584 O\n0.096386 0.747444 0.899168 O\n0.385010 0.022163 0.183593 O\n0.611102 0.992258 0.817975 O\n0.909342 0.259671 0.072671 O\n0.811595 0.610308 0.002392 O\n0.414441 0.548875 0.771435 O\n0.548356 0.777693 0.411584 O\n0.749391 0.901004 0.091353 O\n0.971375 0.183922 0.389247 O\n0.776231 0.412807 0.553826 O\n0.465534 0.896510 0.696505 O\n0.903373 0.091783 0.743076 O\n0.690698 0.473782 0.896771 O\n0.895304 0.693539 0.470293 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Sb",
"density": 3.0909288544006093,
"density_atomic": 0.08265828461002712,
"volume": 483.9200352235192,
"volume_molar": 7.285586421750477,
"formula_full": "Li6 Fe3 Sb1 P6 O24",
"formula_reduced": "Li6Fe3Sb(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -289.96723961,
"energy_per_atom": -7.249180990249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.71123961,
"band_gap": 1.3198000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.054000Z",
"spacegroup": 1
},
{
"id": "mp-757287",
"created_at": "2022-09-04T14:43:07.920240Z",
"structure_string": "Li6 Fe2 Ni8 O20\n1.0\n2.861578 0.000000 0.000000\n0.000000 5.047701 0.000000\n0.000000 1.603584 24.214693\nLi Fe Ni O\n6 2 8 20\ndirect\n0.500000 0.702869 0.398449 Li\n0.500000 0.900020 0.800986 Li\n0.500000 0.099980 0.199014 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.297131 0.601551 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.203893 0.898419 Ni\n0.500000 0.400396 0.299223 Ni\n0.500000 0.599604 0.700777 Ni\n0.500000 0.796107 0.101581 Ni\n0.000000 0.900485 0.298995 Ni\n0.000000 0.099515 0.701005 Ni\n0.000000 0.298391 0.097508 Ni\n0.000000 0.701609 0.902492 Ni\n0.500000 0.975148 0.659136 O\n0.500000 0.024852 0.340864 O\n0.500000 0.166136 0.053844 O\n0.500000 0.224405 0.742914 O\n0.500000 0.356185 0.455645 O\n0.500000 0.419359 0.139616 O\n0.500000 0.580641 0.860384 O\n0.500000 0.643815 0.544355 O\n0.500000 0.775595 0.257086 O\n0.500000 0.833864 0.946156 O\n0.000000 0.979034 0.141035 O\n0.000000 0.020966 0.858965 O\n0.000000 0.164847 0.545504 O\n0.000000 0.231937 0.259155 O\n0.000000 0.365383 0.943907 O\n0.000000 0.430405 0.660897 O\n0.000000 0.569595 0.339103 O\n0.000000 0.634617 0.056093 O\n0.000000 0.768063 0.740845 O\n0.000000 0.835153 0.454496 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.476342316720455,
"density_atomic": 0.10292581713173891,
"volume": 349.7664726229197,
"volume_molar": 5.8509525868441905,
"formula_full": "Li6 Fe2 Ni8 O20",
"formula_reduced": "Li3Fe(Ni2O5)2",
"formula_anonymous": "AB3C4D10",
"energy": -220.57412839,
"energy_per_atom": -6.127059121944445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.99412839,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9976454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.733000Z",
"spacegroup": 10
},
{
"id": "mp-757285",
"created_at": "2022-09-04T14:39:45.409129Z",
"structure_string": "Cu2 Ni11 O13\n1.0\n0.000000 -2.107391 -2.107391\n2.099720 12.635737 -14.743128\n4.199440 0.000000 0.000000\nCu Ni O\n2 11 13\ndirect\n0.462145 0.075709 0.462145 Cu\n0.384009 0.231983 0.384009 Cu\n0.000375 0.999251 0.000375 Ni\n0.306690 0.386621 0.306690 Ni\n0.230467 0.539067 0.230467 Ni\n0.076922 0.846157 0.076922 Ni\n0.153859 0.692283 0.153859 Ni\n0.615687 0.768625 0.615687 Ni\n0.539464 0.921071 0.539464 Ni\n0.769232 0.461536 0.769232 Ni\n0.692295 0.615410 0.692295 Ni\n0.845779 0.308442 0.845779 Ni\n0.923077 0.153846 0.923077 Ni\n0.615315 0.769370 0.115315 O\n0.692109 0.615782 0.192109 O\n0.538555 0.922891 0.038555 O\n0.001825 0.996351 0.501825 O\n0.768803 0.462394 0.268803 O\n0.844329 0.311342 0.344329 O\n0.923077 0.153846 0.423077 O\n0.154044 0.691910 0.654044 O\n0.077351 0.845299 0.577351 O\n0.230839 0.538322 0.730839 O\n0.307599 0.384801 0.807599 O\n0.461501 0.076999 0.961501 O\n0.384653 0.230693 0.884653 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Cu",
"Ni",
"O"
],
"chemical_system": "Cu-Ni-O",
"density": 6.721070760631519,
"density_atomic": 0.10730535755906191,
"volume": 242.29917863783592,
"volume_molar": 5.61215292226705,
"formula_full": "Cu2 Ni11 O13",
"formula_reduced": "Cu2Ni11O13",
"formula_anonymous": "A2B11C13",
"energy": -162.88883638,
"energy_per_atom": -6.2649552453846145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.00683638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9369671,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.369000Z",
"spacegroup": 71
},
{
"id": "mp-757284",
"created_at": "2022-09-04T14:46:32.385496Z",
"structure_string": "Mn3 Cr1 Co2 P6 O24\n1.0\n7.324627 -4.288736 0.000000\n7.324627 4.288736 0.000000\n4.813474 0.000000 6.990986\nMn Cr Co P O\n3 1 2 6 24\ndirect\n0.642132 0.642132 0.642132 Mn\n0.857691 0.857691 0.857691 Mn\n0.357392 0.357392 0.357392 Mn\n0.140829 0.140829 0.140829 Cr\n0.000118 0.000118 0.000118 Co\n0.499353 0.499353 0.499353 Co\n0.542383 0.958751 0.250000 P\n0.250000 0.542383 0.958751 P\n0.958751 0.250000 0.542383 P\n0.039621 0.749709 0.459022 P\n0.749709 0.459022 0.039621 P\n0.459022 0.039621 0.749709 P\n0.308023 0.512217 0.118202 O\n0.118202 0.308023 0.512217 O\n0.512217 0.118202 0.308023 O\n0.742647 0.939722 0.089813 O\n0.385466 0.991219 0.189885 O\n0.555641 0.759621 0.417143 O\n0.089813 0.742647 0.939722 O\n0.417143 0.555641 0.759621 O\n0.009552 0.808076 0.617983 O\n0.759621 0.417143 0.555641 O\n0.054984 0.910635 0.261018 O\n0.808076 0.617983 0.009552 O\n0.189885 0.385466 0.991219 O\n0.939722 0.089813 0.742647 O\n0.238292 0.585749 0.444769 O\n0.991219 0.189885 0.385466 O\n0.585749 0.444769 0.238292 O\n0.910635 0.261018 0.054984 O\n0.444769 0.238292 0.585749 O\n0.617983 0.009552 0.808076 O\n0.261018 0.054984 0.910635 O\n0.495425 0.879723 0.687207 O\n0.879723 0.687207 0.495425 O\n0.687207 0.495425 0.879723 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mn",
"Cr",
"Co",
"P",
"O"
],
"chemical_system": "Co-Cr-Mn-O-P",
"density": 3.4196110906461765,
"density_atomic": 0.08196326417271846,
"volume": 439.22116039861953,
"volume_molar": 7.347365701919513,
"formula_full": "Mn3 Cr1 Co2 P6 O24",
"formula_reduced": "Mn3CrCo2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -285.02933922,
"energy_per_atom": -7.917481645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.26233922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.3249763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.304000Z",
"spacegroup": 146
},
{
"id": "mp-757283",
"created_at": "2022-09-04T14:41:53.460897Z",
"structure_string": "Li16 V6 P16 O58\n1.0\n4.957139 8.577084 0.000000\n-4.957139 8.577084 0.000000\n0.000000 0.127092 13.899825\nLi V P O\n16 6 16 58\ndirect\n0.672458 0.236528 0.065290 Li\n0.662864 0.103052 0.567129 Li\n0.236528 0.672458 0.565290 Li\n0.340440 0.330688 0.382343 Li\n0.330688 0.340440 0.882343 Li\n0.103052 0.662864 0.067129 Li\n0.229077 0.093124 0.061603 Li\n0.093124 0.229077 0.561603 Li\n0.908009 0.318521 0.934427 Li\n0.682346 0.667617 0.615690 Li\n0.667617 0.682346 0.115690 Li\n0.767937 0.323784 0.435517 Li\n0.318521 0.908009 0.434427 Li\n0.323784 0.767937 0.935517 Li\n0.927398 0.977379 0.981278 Li\n0.977379 0.927398 0.481278 Li\n0.995861 0.569130 0.253589 V\n0.002176 0.435584 0.749349 V\n0.569130 0.995861 0.753589 V\n0.435584 0.002176 0.249349 V\n0.565176 0.434599 0.247280 V\n0.434599 0.565176 0.747280 V\n0.680822 0.225551 0.842548 P\n0.682791 0.089179 0.349114 P\n0.225551 0.680822 0.342548 P\n0.327384 0.338304 0.124327 P\n0.338304 0.327384 0.624327 P\n0.089179 0.682791 0.849114 P\n0.913089 0.780203 0.663692 P\n0.229611 0.088068 0.841487 P\n0.780203 0.913089 0.163692 P\n0.088068 0.229611 0.341487 P\n0.911386 0.321620 0.153722 P\n0.666080 0.663103 0.374833 P\n0.663103 0.666080 0.874833 P\n0.771710 0.321049 0.656327 P\n0.321620 0.911386 0.653722 P\n0.321049 0.771710 0.156327 P\n0.759770 0.238394 0.568807 O\n0.672529 0.248761 0.337814 O\n0.787477 0.015046 0.085442 O\n0.665585 0.079352 0.840478 O\n0.518846 0.371352 0.834472 O\n0.479792 0.334813 0.157077 O\n0.371352 0.518846 0.334472 O\n0.238394 0.759770 0.068807 O\n0.248761 0.672529 0.837814 O\n0.486025 0.182279 0.671620 O\n0.519174 0.110625 0.333050 O\n0.334813 0.479792 0.657077 O\n0.309918 0.353834 0.016407 O\n0.353834 0.309918 0.516407 O\n0.182279 0.486025 0.171620 O\n0.373537 0.110718 0.830024 O\n0.326798 0.189992 0.160967 O\n0.079352 0.665585 0.340478 O\n0.979411 0.797742 0.765534 O\n0.015046 0.787477 0.585442 O\n0.013798 0.759466 0.942610 O\n0.110625 0.519174 0.833050 O\n0.189992 0.326798 0.660967 O\n0.922821 0.746486 0.158336 O\n0.110718 0.373537 0.330024 O\n0.247938 0.080374 0.341299 O\n0.797742 0.979411 0.265534 O\n0.759466 0.013798 0.442610 O\n0.237894 0.003139 0.565279 O\n0.746486 0.922821 0.658336 O\n0.900292 0.631543 0.666518 O\n0.080374 0.247938 0.841299 O\n0.814601 0.658929 0.324642 O\n0.894297 0.484770 0.166514 O\n0.003139 0.237894 0.065279 O\n0.995262 0.237651 0.430105 O\n0.999289 0.218492 0.247674 O\n0.921637 0.330819 0.655965 O\n0.658929 0.814601 0.824642 O\n0.631543 0.900292 0.166518 O\n0.812913 0.518038 0.838324 O\n0.659170 0.679740 0.981918 O\n0.679740 0.659170 0.481918 O\n0.668268 0.514286 0.338491 O\n0.484770 0.894297 0.666514 O\n0.518038 0.812913 0.338324 O\n0.750607 0.335250 0.153012 O\n0.784524 0.217538 0.750273 O\n0.773098 0.220461 0.931400 O\n0.631480 0.487011 0.669815 O\n0.514286 0.668268 0.838491 O\n0.487011 0.631480 0.169815 O\n0.330819 0.921637 0.155965 O\n0.237651 0.995262 0.930105 O\n0.218492 0.999289 0.747674 O\n0.335250 0.750607 0.653012 O\n0.220461 0.773098 0.431400 O\n0.217538 0.784524 0.250273 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5853296562833568,
"density_atomic": 0.08121965579921112,
"volume": 1181.9798921252316,
"volume_molar": 7.414634672778917,
"formula_full": "Li16 V6 P16 O58",
"formula_reduced": "Li8V3P8O29",
"formula_anonymous": "A3B8C8D29",
"energy": -720.1107615200001,
"energy_per_atom": -7.501153765833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -670.06476152,
"band_gap": 1.2925000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9950516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.453000Z",
"spacegroup": 9
},
{
"id": "mp-757282",
"created_at": "2022-09-04T14:48:13.846323Z",
"structure_string": "Li2 Sn5 P4 O16\n1.0\n5.179065 0.000000 0.000000\n-1.656631 9.512989 0.000000\n-2.016637 -4.611810 8.319818\nLi Sn P O\n2 5 4 16\ndirect\n0.633115 0.175671 0.254314 Li\n0.366885 0.824329 0.745686 Li\n0.771440 0.547155 0.768673 Sn\n0.000000 0.000000 0.000000 Sn\n0.975323 0.194634 0.667505 Sn\n0.024677 0.805366 0.332495 Sn\n0.228560 0.452845 0.231327 Sn\n0.216268 0.249782 0.437502 P\n0.446029 0.775153 0.050429 P\n0.553971 0.224847 0.949571 P\n0.783732 0.750218 0.562498 P\n0.606610 0.754148 0.922816 O\n0.158701 0.648631 0.968262 O\n0.035623 0.249555 0.282466 O\n0.509493 0.260087 0.431204 O\n0.201140 0.383216 0.595257 O\n0.416767 0.947407 0.116211 O\n0.392294 0.249897 0.813776 O\n0.060326 0.089091 0.430507 O\n0.939674 0.910909 0.569493 O\n0.607706 0.750103 0.186224 O\n0.583233 0.052593 0.883789 O\n0.798860 0.616784 0.404743 O\n0.490507 0.739913 0.568796 O\n0.964377 0.750445 0.717534 O\n0.841299 0.351369 0.031738 O\n0.393390 0.245852 0.077184 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.9996660091270826,
"density_atomic": 0.06586907761437763,
"volume": 409.90402443568684,
"volume_molar": 9.142591604600689,
"formula_full": "Li2 Sn5 P4 O16",
"formula_reduced": "Li2Sn5(PO4)4",
"formula_anonymous": "A2B4C5D16",
"energy": -187.32981571,
"energy_per_atom": -6.9381413225925925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.33781571,
"band_gap": 2.1230999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:42.345000Z",
"spacegroup": 2
},
{
"id": "mp-757281",
"created_at": "2022-09-04T14:45:29.704487Z",
"structure_string": "Li5 V3 Co2 O10\n1.0\n5.094263 0.122162 0.017731\n-1.106582 5.109233 -0.091065\n-1.699184 -2.645957 7.268663\nLi V Co O\n5 3 2 10\ndirect\n0.193835 0.925807 0.421728 Li\n0.381580 0.284342 0.773868 Li\n0.500000 0.500000 0.500000 Li\n0.618420 0.715658 0.226132 Li\n0.806165 0.074193 0.578272 Li\n0.000000 0.500000 0.000000 V\n0.683565 0.891532 0.881823 V\n0.316435 0.108468 0.118177 V\n0.088316 0.677296 0.680477 Co\n0.911684 0.322704 0.319523 Co\n0.050510 0.101008 0.871910 O\n0.346566 0.731545 0.958374 O\n0.145073 0.303939 0.550354 O\n0.247450 0.471807 0.223006 O\n0.481273 0.905672 0.671857 O\n0.518727 0.094328 0.328143 O\n0.752550 0.528192 0.776994 O\n0.854927 0.696061 0.449646 O\n0.653434 0.268455 0.041626 O\n0.949490 0.898992 0.128090 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 4.085269093705145,
"density_atomic": 0.1057266866423418,
"volume": 189.166998750818,
"volume_molar": 5.6959514681208505,
"formula_full": "Li5 V3 Co2 O10",
"formula_reduced": "Li5V3(CoO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -143.56749839,
"energy_per_atom": -7.1783749194999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.32149839,
"band_gap": 1.0024000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.252000Z",
"spacegroup": 2
},
{
"id": "mp-757280",
"created_at": "2022-09-04T14:39:58.290688Z",
"structure_string": "Ba4 As12 O22\n1.0\n8.610814 0.000000 0.000000\n2.343763 9.154623 0.000000\n2.857081 2.033009 8.797869\nBa As O\n4 12 22\ndirect\n0.977302 0.559417 0.721664 Ba\n0.540027 0.415543 0.773983 Ba\n0.459973 0.584457 0.226017 Ba\n0.022698 0.440583 0.278336 Ba\n0.617897 0.911270 0.803374 As\n0.901367 0.118602 0.694428 As\n0.201403 0.728506 0.941926 As\n0.698018 0.741840 0.436209 As\n0.183276 0.182042 0.928883 As\n0.298662 0.822344 0.567717 As\n0.701338 0.177656 0.432283 As\n0.816724 0.817958 0.071117 As\n0.301982 0.258160 0.563791 As\n0.798597 0.271494 0.058074 As\n0.098633 0.881398 0.305572 As\n0.382103 0.088730 0.196626 As\n0.985975 0.679923 0.988396 O\n0.657792 0.797996 0.992976 O\n0.783731 0.831704 0.679158 O\n0.690827 0.443081 0.984350 O\n0.887943 0.272524 0.765175 O\n0.785797 0.572752 0.532558 O\n0.687577 0.085103 0.798482 O\n0.839178 0.229725 0.512581 O\n0.250736 0.683448 0.744442 O\n0.483584 0.694336 0.489515 O\n0.743011 0.683709 0.247338 O\n0.256989 0.316291 0.752662 O\n0.516416 0.305664 0.510485 O\n0.749264 0.316552 0.255558 O\n0.160822 0.770275 0.487419 O\n0.312423 0.914897 0.201518 O\n0.214203 0.427248 0.467442 O\n0.112057 0.727476 0.234825 O\n0.309173 0.556919 0.015650 O\n0.216269 0.168296 0.320842 O\n0.342208 0.202004 0.007024 O\n0.014025 0.320077 0.011604 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ba",
"As",
"O"
],
"chemical_system": "As-Ba-O",
"density": 4.31067064421535,
"density_atomic": 0.05479253997494708,
"volume": 693.5250677806655,
"volume_molar": 10.990804154641339,
"formula_full": "Ba4 As12 O22",
"formula_reduced": "Ba2As6O11",
"formula_anonymous": "A2B6C11",
"energy": -250.95983211,
"energy_per_atom": -6.604206108157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.84583211,
"band_gap": 3.1679000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014455,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.279000Z",
"spacegroup": 2
},
{
"id": "mp-757279",
"created_at": "2022-09-04T14:47:04.153334Z",
"structure_string": "Li4 Co3 Ni3 Te2 O16\n1.0\n2.919216 5.120275 0.000000\n-2.919216 5.120275 0.000000\n0.000000 0.275564 9.586427\nLi Co Ni Te O\n4 3 3 2 16\ndirect\n0.659854 0.659854 0.094012 Li\n0.000966 0.000966 0.012435 Li\n0.005325 0.005325 0.513099 Li\n0.331810 0.331810 0.585329 Li\n0.340073 0.829265 0.787910 Co\n0.829265 0.340073 0.787910 Co\n0.173451 0.173451 0.284924 Co\n0.828847 0.828847 0.786830 Ni\n0.173168 0.662997 0.288322 Ni\n0.662997 0.173168 0.288322 Ni\n0.669632 0.669632 0.514928 Te\n0.332153 0.332153 0.018059 Te\n0.340641 0.841138 0.405281 O\n0.514809 0.514809 0.642427 O\n0.654529 0.654529 0.882462 O\n0.009868 0.009868 0.706439 O\n0.010551 0.010551 0.202212 O\n0.841138 0.340641 0.405281 O\n0.509101 0.965119 0.649614 O\n0.965119 0.509101 0.649614 O\n0.171054 0.171054 0.910718 O\n0.836943 0.836943 0.412884 O\n0.031658 0.470736 0.155055 O\n0.470736 0.031658 0.155055 O\n0.325582 0.325582 0.383724 O\n0.167246 0.663247 0.911099 O\n0.478960 0.478960 0.147173 O\n0.663247 0.167246 0.911099 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Co",
"Ni",
"Te",
"O"
],
"chemical_system": "Co-Li-Ni-O-Te",
"density": 5.167576686171154,
"density_atomic": 0.09770386607048474,
"volume": 286.5802667399104,
"volume_molar": 6.163666804807454,
"formula_full": "Li4 Co3 Ni3 Te2 O16",
"formula_reduced": "Li4Co3Ni3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -175.83887197,
"energy_per_atom": -6.279959713214287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.30987197,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0000168,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.979000Z",
"spacegroup": 8
}
]
}