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{
"id": "mp-1105997",
"created_at": "2022-09-04T14:43:06.337681Z",
"structure_string": "Ca4 Ni14\n1.0\n-2.494270 -4.320202 0.000000\n-4.988539 0.000000 0.000000\n-2.494270 -1.440067 -11.950866\nCa Ni\n4 14\ndirect\n0.948594 0.948594 0.154217 Ca\n0.051406 0.051406 0.845783 Ca\n0.851833 0.851833 0.444502 Ca\n0.148167 0.148167 0.555498 Ca\n0.500000 0.500000 0.500000 Ni\n0.721787 0.721787 0.834638 Ni\n0.278213 0.278213 0.165362 Ni\n0.612266 0.612266 0.163202 Ni\n0.387734 0.387734 0.836798 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.391553 0.391553 0.327192 Ni\n0.889703 0.391553 0.327192 Ni\n0.391553 0.889703 0.327192 Ni\n0.608447 0.608447 0.672808 Ni\n0.110297 0.608447 0.672808 Ni\n0.608447 0.110297 0.672808 Ni\n",
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{
"id": "mp-23689",
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"structure_string": "Na4 Co2 H16 S4 O24\n1.0\n8.367137 0.000000 0.000000\n0.000000 5.579604 0.000000\n0.000000 1.894080 11.022021\nNa Co H S O\n4 2 16 4 24\ndirect\n0.929094 0.379312 0.861480 Na\n0.070906 0.620688 0.138520 Na\n0.570906 0.379312 0.361480 Na\n0.429094 0.620688 0.638520 Na\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.274264 0.257702 0.513739 H\n0.774264 0.742298 0.986261 H\n0.725736 0.742298 0.486261 H\n0.225736 0.257702 0.013739 H\n0.197707 0.171986 0.639814 H\n0.697707 0.828014 0.860186 H\n0.802293 0.828014 0.360186 H\n0.302293 0.171986 0.139814 H\n0.864777 0.731227 0.654437 H\n0.364777 0.268773 0.845563 H\n0.054627 0.735904 0.681323 H\n0.554627 0.264096 0.818677 H\n0.945373 0.264096 0.318677 H\n0.445373 0.735904 0.181323 H\n0.135223 0.268773 0.345563 H\n0.635223 0.731227 0.154437 H\n0.213766 0.873921 0.864137 S\n0.286234 0.873921 0.364137 S\n0.786234 0.126079 0.135863 S\n0.713766 0.126079 0.635863 S\n0.586474 0.287228 0.577342 O\n0.086474 0.712772 0.922658 O\n0.128192 0.812708 0.423290 O\n0.913526 0.287228 0.077342 O\n0.871808 0.187292 0.576710 O\n0.371808 0.812708 0.923290 O\n0.321694 0.135248 0.373026 O\n0.821694 0.864752 0.126974 O\n0.678306 0.864752 0.626974 O\n0.413526 0.712772 0.422658 O\n0.035816 0.368903 0.337683 O\n0.535816 0.631097 0.162317 O\n0.964184 0.631097 0.662317 O\n0.464184 0.368903 0.837683 O\n0.284449 0.320458 0.078857 O\n0.784449 0.679542 0.421143 O\n0.715551 0.679542 0.921143 O\n0.215551 0.320458 0.578857 O\n0.224304 0.856948 0.731199 O\n0.724304 0.143052 0.768801 O\n0.775696 0.143052 0.268801 O\n0.275696 0.856948 0.231199 O\n0.628192 0.187292 0.076710 O\n0.178306 0.135248 0.873026 O\n",
"nsites": 50,
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"elements": [
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"Co",
"H",
"S",
"O"
],
"chemical_system": "Co-H-Na-O-S",
"density": 2.382212689086646,
"density_atomic": 0.09716917451106062,
"volume": 514.5664790463829,
"volume_molar": 6.197583534389818,
"formula_full": "Na4 Co2 H16 S4 O24",
"formula_reduced": "Na2CoH8(SO6)2",
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"energy": -292.04668615,
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"updated_at": "2021-11-28T01:35:59.678000Z",
"spacegroup": 14
},
{
"id": "mp-1077177",
"created_at": "2022-09-04T14:43:06.358137Z",
"structure_string": "Mg2 Ni1\n1.0\n0.000000 3.067799 3.067799\n3.067799 0.000000 3.067799\n3.067799 3.067799 0.000000\nMg Ni\n2 1\ndirect\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Ni\n",
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"elements": [
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"density": 3.0856870675848995,
"density_atomic": 0.051952990870921874,
"volume": 57.744509983141356,
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"formula_full": "Mg2 Ni1",
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"updated_at": "2021-11-28T01:35:55.873000Z",
"spacegroup": 225
},
{
"id": "mp-759594",
"created_at": "2022-09-04T14:43:06.363687Z",
"structure_string": "V3 Fe1 Co2 P6 O24\n1.0\n7.330974 -4.313927 0.000000\n7.330974 4.313927 0.000000\n4.792434 0.000000 7.027497\nV Fe Co P O\n3 1 2 6 24\ndirect\n0.643070 0.643070 0.643070 V\n0.857268 0.857268 0.857268 V\n0.357712 0.357712 0.357712 V\n0.144225 0.144225 0.144225 Fe\n0.001028 0.001028 0.001028 Co\n0.500208 0.500208 0.500208 Co\n0.955976 0.249158 0.544141 P\n0.544141 0.955976 0.249158 P\n0.249158 0.544141 0.955976 P\n0.750664 0.457554 0.042190 P\n0.457554 0.042190 0.750664 P\n0.042190 0.750664 0.457554 P\n0.510262 0.114363 0.307534 O\n0.307534 0.510262 0.114363 O\n0.114363 0.307534 0.510262 O\n0.935653 0.086104 0.742778 O\n0.988272 0.190118 0.385809 O\n0.757059 0.412257 0.565209 O\n0.742778 0.935653 0.086104 O\n0.565209 0.757059 0.412257 O\n0.817275 0.618202 0.998189 O\n0.412257 0.565209 0.757059 O\n0.911250 0.262714 0.050690 O\n0.618202 0.998189 0.817275 O\n0.385809 0.988272 0.190118 O\n0.086104 0.742778 0.935653 O\n0.591389 0.447765 0.237515 O\n0.190118 0.385809 0.988272 O\n0.447765 0.237515 0.591389 O\n0.262714 0.050690 0.911250 O\n0.237515 0.591389 0.447765 O\n0.998189 0.817275 0.618202 O\n0.050690 0.911250 0.262714 O\n0.882693 0.681258 0.502459 O\n0.681258 0.502459 0.882693 O\n0.502459 0.882693 0.681258 O\n",
"nsites": 36,
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"elements": [
"V",
"Fe",
"Co",
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"O"
],
"chemical_system": "Co-Fe-O-P-V",
"density": 3.348639516673457,
"density_atomic": 0.08099111263917393,
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"volume_molar": 7.435557512130288,
"formula_full": "V3 Fe1 Co2 P6 O24",
"formula_reduced": "V3FeCo2(PO4)6",
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"energy": -287.93170449,
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"updated_at": "2021-11-28T01:35:56.824000Z",
"spacegroup": 146
},
{
"id": "mp-10279",
"created_at": "2022-09-04T14:43:06.372046Z",
"structure_string": "Ho3 Ga1 C1\n1.0\n5.274446 0.000000 0.000000\n0.000000 5.274446 0.000000\n0.000000 0.000000 5.274446\nHo Ga C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ho\n0.500000 0.000000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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"Ga",
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],
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"density": 6.524337740053711,
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"volume": 146.73393054302568,
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"formula_full": "Ho3 Ga1 C1",
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"updated_at": "2021-11-28T01:35:56.975000Z",
"spacegroup": 221
},
{
"id": "mp-1047279",
"created_at": "2022-09-04T14:43:06.376466Z",
"structure_string": "Mg2 Sb1 W1 O6\n1.0\n3.727045 -4.577623 -4.115607\n-0.826235 7.780659 0.442700\n-0.867994 0.558019 7.200229\nMg Sb W O\n2 1 1 6\ndirect\n0.062174 0.710518 0.322658 Mg\n0.839058 0.559382 0.674966 Mg\n0.835854 0.996345 0.392539 Sb\n0.023480 0.963653 0.000367 W\n0.259777 0.077178 0.403682 O\n0.892914 0.850304 0.651450 O\n0.676908 0.425171 0.323016 O\n0.651518 0.937484 0.770942 O\n0.276715 0.834901 0.155982 O\n0.458508 0.467724 0.795062 O\n",
"nsites": 10,
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"elements": [
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],
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"volume": 156.5066174487202,
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"formula_full": "Mg2 Sb1 W1 O6",
"formula_reduced": "Mg2SbWO6",
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"energy": -72.74864431,
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"spacegroup": 1
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{
"id": "mp-703550",
"created_at": "2022-09-04T14:43:06.378437Z",
"structure_string": "Li8 Zn8 P8 H16 O40\n1.0\n5.073057 0.000000 0.000000\n0.000000 10.154186 0.000000\n0.000000 0.000000 16.735174\nLi Zn P H O\n8 8 8 16 40\ndirect\n0.906514 0.897864 0.251956 Li\n0.093486 0.397864 0.748044 Li\n0.906514 0.397864 0.248044 Li\n0.093486 0.897864 0.751956 Li\n0.530594 0.175990 0.996706 Li\n0.469406 0.675990 0.003294 Li\n0.530594 0.675990 0.503294 Li\n0.469406 0.175990 0.496706 Li\n0.541050 0.152511 0.190907 Zn\n0.458950 0.652511 0.809093 Zn\n0.541050 0.652511 0.309093 Zn\n0.458950 0.152511 0.690907 Zn\n0.891630 0.918012 0.056699 Zn\n0.108370 0.418012 0.943301 Zn\n0.891630 0.418012 0.443301 Zn\n0.108370 0.918012 0.556699 Zn\n0.411804 0.849018 0.158267 P\n0.588196 0.349018 0.841733 P\n0.411804 0.349018 0.341733 P\n0.588196 0.849018 0.658267 P\n0.985082 0.723451 0.908346 P\n0.014918 0.223451 0.091654 P\n0.985082 0.223451 0.591654 P\n0.014918 0.723451 0.408346 P\n0.134086 0.106359 0.302836 H\n0.865914 0.606359 0.697164 H\n0.134086 0.606359 0.197164 H\n0.865914 0.106359 0.802836 H\n0.093894 0.007460 0.372232 H\n0.906106 0.507460 0.627768 H\n0.093894 0.507460 0.127768 H\n0.906106 0.007460 0.872232 H\n0.360422 0.048934 0.880559 H\n0.639578 0.548934 0.119441 H\n0.360422 0.548934 0.619441 H\n0.639578 0.048934 0.380559 H\n0.397091 0.946102 0.947292 H\n0.602909 0.446102 0.052708 H\n0.397091 0.446102 0.552708 H\n0.602909 0.946102 0.447292 H\n0.567257 0.957478 0.204576 O\n0.432743 0.457478 0.795424 O\n0.567257 0.457478 0.295424 O\n0.432743 0.957478 0.704576 O\n0.314201 0.191828 0.097022 O\n0.685799 0.691828 0.902978 O\n0.314201 0.691828 0.402978 O\n0.685799 0.191828 0.597022 O\n0.892759 0.238866 0.176776 O\n0.107241 0.738866 0.823224 O\n0.892759 0.738866 0.323224 O\n0.107241 0.238866 0.676776 O\n0.536972 0.832769 0.073356 O\n0.463028 0.332769 0.926644 O\n0.536972 0.332769 0.426644 O\n0.463028 0.832769 0.573356 O\n0.864292 0.112563 0.046243 O\n0.135708 0.612563 0.953757 O\n0.864292 0.612563 0.453757 O\n0.135708 0.112563 0.546243 O\n0.116601 0.887008 0.151290 O\n0.883399 0.387008 0.848710 O\n0.116601 0.387008 0.348710 O\n0.883399 0.887008 0.651290 O\n0.430072 0.217041 0.295516 O\n0.569928 0.717041 0.704484 O\n0.430072 0.717041 0.204484 O\n0.569928 0.217041 0.795516 O\n0.028531 0.853807 0.954796 O\n0.971469 0.353807 0.045204 O\n0.028531 0.353807 0.545204 O\n0.971469 0.853807 0.454796 O\n0.010486 0.039576 0.323322 O\n0.989514 0.539576 0.676678 O\n0.010486 0.539576 0.176678 O\n0.989514 0.039576 0.823322 O\n0.474062 0.027162 0.926101 O\n0.525938 0.527162 0.073899 O\n0.474062 0.527162 0.573899 O\n0.525938 0.027162 0.426101 O\n",
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"volume": 862.0750748960843,
"volume_molar": 6.489421808389703,
"formula_full": "Li8 Zn8 P8 H16 O40",
"formula_reduced": "LiZnPH2O5",
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"energy": -492.86330101,
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"spacegroup": 29
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{
"id": "mp-1097161",
"created_at": "2022-09-04T14:43:06.378960Z",
"structure_string": "Sr1 Y1 Pd2\n1.0\n-5.500554 6.251761 8.839233\n5.500554 -6.251761 8.839233\n5.500554 6.251761 -8.839233\nSr Y Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Y\n0.000000 0.274855 0.274855 Pd\n0.000000 0.725145 0.725145 Pd\n",
"nsites": 4,
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{
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{
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],
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},
{
"id": "mp-1245106",
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"structure_string": "Ga50 N50\n1.0\n13.065670 0.382969 -0.419390\n0.357163 15.257862 0.073059\n-0.444521 0.060005 12.365285\nGa N\n50 50\ndirect\n0.819108 0.572695 0.329793 Ga\n0.142659 0.905063 0.619005 Ga\n0.203424 0.746857 0.363621 Ga\n0.064351 0.643047 0.994680 Ga\n0.926091 0.030527 0.649228 Ga\n0.623887 0.732197 0.074119 Ga\n0.102504 0.900309 0.413867 Ga\n0.004060 0.872610 0.759097 Ga\n0.336640 0.063701 0.318770 Ga\n0.999176 0.661068 0.184784 Ga\n0.854448 0.519182 0.543483 Ga\n0.192838 0.966765 0.811526 Ga\n0.687394 0.906278 0.013441 Ga\n0.801516 0.897687 0.694944 Ga\n0.906041 0.742975 0.365408 Ga\n0.523458 0.646539 0.567862 Ga\n0.243222 0.619689 0.503424 Ga\n0.506657 0.290057 0.583254 Ga\n0.748621 0.054658 0.772641 Ga\n0.376044 0.777181 0.174142 Ga\n0.037674 0.754340 0.541619 Ga\n0.467865 0.630788 0.881417 Ga\n0.764829 0.650708 0.968066 Ga\n0.569863 0.792385 0.253529 Ga\n0.743154 0.639426 0.633398 Ga\n0.226063 0.588187 0.252367 Ga\n0.892555 0.733101 0.690989 Ga\n0.949850 0.047725 0.238182 Ga\n0.423068 0.191290 0.427794 Ga\n0.137805 0.107058 0.284185 Ga\n0.485689 0.481350 0.030043 Ga\n0.046038 0.378862 0.606257 Ga\n0.257957 0.601367 0.031432 Ga\n0.720001 0.786114 0.810753 Ga\n0.939088 0.763100 0.903720 Ga\n0.132887 0.867937 0.975216 Ga\n0.594575 0.956008 0.820644 Ga\n0.004635 0.882012 0.219769 Ga\n0.708792 0.720450 0.393857 Ga\n0.490396 0.886468 0.042574 Ga\n0.446348 0.931864 0.243053 Ga\n0.242796 0.462832 0.416538 Ga\n0.536519 0.783277 0.869775 Ga\n0.393967 0.918153 0.849383 Ga\n0.234690 0.267493 0.357553 Ga\n0.642868 0.601787 0.802940 Ga\n0.238476 0.906562 0.254377 Ga\n0.055690 0.558019 0.433794 Ga\n0.833182 0.794288 0.075303 Ga\n0.182659 0.745571 0.140970 Ga\n0.943830 0.241004 0.447453 N\n0.923487 0.777763 0.208121 N\n0.142268 0.161501 0.572177 N\n0.342861 0.115963 0.117023 N\n0.744304 0.320041 0.183206 N\n0.402098 0.851145 0.499295 N\n0.160803 0.581270 0.763428 N\n0.317620 0.333694 0.696021 N\n0.950520 0.231323 0.068626 N\n0.675658 0.374590 0.854591 N\n0.374279 0.828354 0.577623 N\n0.989048 0.480797 0.528253 N\n0.530640 0.365061 0.366071 N\n0.185136 0.186086 0.502178 N\n0.711210 0.388017 0.193354 N\n0.388755 0.125300 0.584810 N\n0.130140 0.876219 0.136713 N\n0.571795 0.952685 0.561456 N\n0.025199 0.415068 0.151514 N\n0.535103 0.216619 0.926545 N\n0.268686 0.284680 0.731486 N\n0.163428 0.508956 0.750117 N\n0.821306 0.998956 0.392590 N\n0.550718 0.412544 0.432176 N\n0.384584 0.571661 0.972632 N\n0.915683 0.477578 0.879171 N\n0.591476 0.122268 0.183543 N\n0.906720 0.450964 0.795477 N\n0.959050 0.247709 0.360154 N\n0.740622 0.294648 0.539997 N\n0.726841 0.230657 0.499740 N\n0.341975 0.327718 0.064717 N\n0.931796 0.232198 0.979502 N\n0.122552 0.304119 0.904434 N\n0.955004 0.035364 0.947463 N\n0.640560 0.144378 0.254122 N\n0.899738 0.022079 0.010028 N\n0.516435 0.597075 0.295690 N\n0.330466 0.097485 0.030005 N\n0.129782 0.374075 0.927109 N\n0.967862 0.416223 0.214207 N\n0.729066 0.340432 0.917156 N\n0.455565 0.211672 0.889856 N\n0.757998 0.952416 0.390190 N\n0.286537 0.331182 0.129323 N\n0.649666 0.683968 0.518158 N\n0.571034 0.000489 0.492519 N\n0.465675 0.548140 0.255793 N\n0.957739 0.615532 0.323269 N\n0.390726 0.098478 0.670515 N\n",
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},
{
"id": "mp-8232",
"created_at": "2022-09-04T14:43:06.420287Z",
"structure_string": "Ba2 Zr2 F12\n1.0\n3.891183 -5.768594 0.000000\n3.891183 5.768594 0.000000\n0.000000 0.000000 5.613543\nBa Zr F\n2 2 12\ndirect\n0.250000 0.750000 0.555598 Ba\n0.750000 0.250000 0.444402 Ba\n0.750000 0.750000 0.000000 Zr\n0.250000 0.250000 0.000000 Zr\n0.181327 0.431940 0.250466 F\n0.318673 0.068060 0.250466 F\n0.431940 0.181327 0.749534 F\n0.068060 0.318673 0.749534 F\n0.570103 0.429897 0.149930 F\n0.929897 0.070103 0.149930 F\n0.429897 0.570103 0.850070 F\n0.070103 0.929897 0.850070 F\n0.931940 0.681327 0.250466 F\n0.568060 0.818673 0.250466 F\n0.681327 0.931940 0.749534 F\n0.818673 0.568060 0.749534 F\n",
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],
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}
]
}