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=decomposes_to&page=12142",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12140",
"results": [
{
"id": "mp-1046607",
"created_at": "2022-09-04T14:41:10.226021Z",
"structure_string": "Y2 Mg1 Mn2 S2 O5\n1.0\n-1.981647 1.985594 11.257760\n1.981647 -1.985594 11.257760\n1.981647 1.985594 -11.257760\nY Mg Mn S O\n2 1 2 2 5\ndirect\n0.336753 0.836753 0.500000 Y\n0.663247 0.163247 0.500000 Y\n0.000000 0.000000 0.000000 Mg\n0.091782 0.591782 0.500000 Mn\n0.908218 0.408218 0.500000 Mn\n0.205177 0.705177 0.500000 S\n0.794823 0.294823 0.500000 S\n0.605437 0.605437 0.000000 O\n0.394563 0.394563 0.000000 O\n0.092188 0.092188 0.000000 O\n0.907812 0.907812 0.000000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Y",
"Mg",
"Mn",
"S",
"O"
],
"chemical_system": "Mg-Mn-O-S-Y",
"density": 4.274637486718667,
"density_atomic": 0.06772554723456789,
"volume": 177.18572222735858,
"volume_molar": 8.891977999295118,
"formula_full": "Y2 Mg1 Mn2 S2 O5",
"formula_reduced": "Y2MgMn2S2O5",
"formula_anonymous": "AB2C2D2E5",
"energy": -95.74880066,
"energy_per_atom": -7.979066721666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.97180066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9993675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.540000Z",
"spacegroup": 71
},
{
"id": "mp-30092",
"created_at": "2022-09-04T14:41:10.011319Z",
"structure_string": "Ti4 Cl16\n1.0\n7.168448 0.000000 0.000000\n0.000000 10.740391 0.000000\n0.000000 2.245104 10.513565\nTi Cl\n4 16\ndirect\n0.576620 0.251125 0.366353 Ti\n0.076620 0.748875 0.133647 Ti\n0.423380 0.748875 0.633647 Ti\n0.923380 0.251125 0.866353 Ti\n0.575241 0.415048 0.207094 Cl\n0.075241 0.584952 0.292906 Cl\n0.424759 0.584952 0.792906 Cl\n0.924759 0.415048 0.707094 Cl\n0.636102 0.195206 0.918281 Cl\n0.136102 0.804794 0.581719 Cl\n0.363898 0.804794 0.081719 Cl\n0.863898 0.195206 0.418281 Cl\n0.069003 0.093045 0.809728 Cl\n0.569003 0.906955 0.690272 Cl\n0.930997 0.906955 0.190272 Cl\n0.430997 0.093045 0.309728 Cl\n0.065733 0.301844 0.028462 Cl\n0.565733 0.698156 0.471538 Cl\n0.934267 0.698156 0.971538 Cl\n0.434267 0.301844 0.528462 Cl\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ti",
"Cl"
],
"chemical_system": "Cl-Ti",
"density": 1.5564425852966657,
"density_atomic": 0.024707838866595607,
"volume": 809.4597066131716,
"volume_molar": 24.37340146386411,
"formula_full": "Ti4 Cl16",
"formula_reduced": "TiCl4",
"formula_anonymous": "AB4",
"energy": -102.78211632,
"energy_per_atom": -5.139105816,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.95811632,
"band_gap": 3.1553,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.88e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.511000Z",
"spacegroup": 14
},
{
"id": "mp-6691",
"created_at": "2022-09-04T14:41:10.023111Z",
"structure_string": "Ba2 Dy1 Cu4 O8\n1.0\n1.948761 -13.741363 0.000000\n1.948761 13.741363 0.000000\n0.000000 0.000000 3.886246\nBa Dy Cu O\n2 1 4 8\ndirect\n0.635644 0.364356 0.500000 Ba\n0.364356 0.635644 0.500000 Ba\n0.500000 0.500000 0.500000 Dy\n0.061243 0.938757 0.000000 Cu\n0.938757 0.061243 0.000000 Cu\n0.212629 0.787371 0.000000 Cu\n0.787371 0.212629 0.000000 Cu\n0.718462 0.281538 0.000000 O\n0.281538 0.718462 0.000000 O\n0.551871 0.448129 0.000000 O\n0.448129 0.551871 0.000000 O\n0.052035 0.947965 0.500000 O\n0.947965 0.052035 0.500000 O\n0.145326 0.854674 0.000000 O\n0.854674 0.145326 0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ba",
"Dy",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Dy-O",
"density": 6.536736444395467,
"density_atomic": 0.07206801883429448,
"volume": 208.1367053323528,
"volume_molar": 8.356190245560475,
"formula_full": "Ba2 Dy1 Cu4 O8",
"formula_reduced": "Ba2Dy(CuO2)4",
"formula_anonymous": "AB2C4D8",
"energy": -95.33957728,
"energy_per_atom": -6.355971818666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.84357728,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002446,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.391000Z",
"spacegroup": 65
},
{
"id": "mp-1210078",
"created_at": "2022-09-04T14:41:10.026510Z",
"structure_string": "Nb8 Cr2\n1.0\n-4.618269 -4.618269 0.000000\n-4.618269 0.000000 -4.618269\n0.000000 -4.618269 -4.618269\nNb Cr\n8 2\ndirect\n0.606271 0.606271 0.606271 Nb\n0.181187 0.606271 0.606271 Nb\n0.606271 0.181187 0.606271 Nb\n0.568813 0.143729 0.143729 Nb\n0.143729 0.143729 0.143729 Nb\n0.606271 0.606271 0.181187 Nb\n0.143729 0.568813 0.143729 Nb\n0.143729 0.143729 0.568813 Nb\n0.000000 0.000000 0.000000 Cr\n0.750000 0.750000 0.750000 Cr\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Nb",
"Cr"
],
"chemical_system": "Cr-Nb",
"density": 7.141501590454958,
"density_atomic": 0.05076125225896872,
"volume": 197.00065611035348,
"volume_molar": 11.86365680908903,
"formula_full": "Nb8 Cr2",
"formula_reduced": "Nb4Cr",
"formula_anonymous": "AB4",
"energy": -87.7827248,
"energy_per_atom": -8.77827248,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.7827248,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0109355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.574000Z",
"spacegroup": 227
},
{
"id": "mp-1100609",
"created_at": "2022-09-04T14:41:10.026136Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.898434 0.000000 0.000000\n0.000000 9.839082 0.000000\n0.000000 1.723732 10.063377\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.260550 0.876275 Li\n0.500000 0.745683 0.625648 Li\n0.500000 0.260561 0.372766 Li\n0.000000 0.249903 0.619271 Li\n0.000000 0.745397 0.379377 Li\n0.000000 0.270726 0.118909 Li\n0.500000 0.739667 0.127748 Li\n0.000000 0.730536 0.886130 Li\n0.500000 0.496466 0.999681 Li\n0.000000 0.003711 0.998376 Mn\n0.000000 0.495283 0.758165 Mn\n0.000000 0.995179 0.502926 Co\n0.000000 0.508695 0.230215 Co\n0.500000 0.499494 0.495053 Co\n0.500000 0.004538 0.251538 Co\n0.500000 0.995390 0.746894 Co\n0.500000 0.114398 0.050914 O\n0.500000 0.610127 0.804616 O\n0.500000 0.114382 0.564457 O\n0.000000 0.107588 0.821577 O\n0.000000 0.607646 0.568875 O\n0.000000 0.110302 0.309485 O\n0.500000 0.616691 0.313854 O\n0.000000 0.625364 0.072578 O\n0.500000 0.387561 0.691546 O\n0.500000 0.883248 0.439130 O\n0.500000 0.382939 0.193615 O\n0.000000 0.384556 0.440255 O\n0.000000 0.902196 0.182970 O\n0.000000 0.383886 0.922267 O\n0.500000 0.889519 0.947648 O\n0.000000 0.877820 0.687241 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.183372492439757,
"density_atomic": 0.1115034333035676,
"volume": 286.9866788126617,
"volume_molar": 5.40085680017112,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.38135756,
"energy_per_atom": -6.51191742375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.86335756,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.809000Z",
"spacegroup": 6
},
{
"id": "mp-723402",
"created_at": "2022-09-04T14:41:10.032681Z",
"structure_string": "Ba4 V8 O28\n1.0\n7.397937 0.000000 0.000000\n0.000000 9.056061 0.000000\n0.000000 0.000000 10.644903\nBa V O\n4 8 28\ndirect\n0.743208 0.882758 0.490142 Ba\n0.756792 0.117242 0.990142 Ba\n0.243208 0.617242 0.509858 Ba\n0.256792 0.382758 0.009858 Ba\n0.528144 0.770234 0.181618 V\n0.971856 0.229766 0.681618 V\n0.028144 0.729766 0.818382 V\n0.471856 0.270234 0.318382 V\n0.770964 0.488524 0.494076 V\n0.729036 0.511476 0.994076 V\n0.270964 0.011476 0.505924 V\n0.229036 0.988524 0.005924 V\n0.706299 0.884673 0.174241 O\n0.793701 0.115327 0.674241 O\n0.206299 0.615327 0.825759 O\n0.293701 0.384673 0.325759 O\n0.433466 0.096624 0.400109 O\n0.066534 0.903376 0.900109 O\n0.933466 0.403376 0.599891 O\n0.566534 0.596624 0.099891 O\n0.482730 0.736041 0.334231 O\n0.017270 0.263959 0.834231 O\n0.982730 0.763959 0.665769 O\n0.517270 0.236041 0.165769 O\n0.895494 0.612572 0.413941 O\n0.604506 0.387428 0.913941 O\n0.395494 0.887428 0.586059 O\n0.104506 0.112572 0.086059 O\n0.890640 0.416090 0.069368 O\n0.609360 0.583910 0.569368 O\n0.390640 0.083910 0.930632 O\n0.109360 0.916090 0.430632 O\n0.330134 0.849824 0.106910 O\n0.169866 0.150176 0.606910 O\n0.830134 0.650176 0.893090 O\n0.669866 0.349824 0.393090 O\n0.658671 0.871885 0.819501 O\n0.841329 0.128115 0.319501 O\n0.158671 0.628115 0.180499 O\n0.341329 0.371885 0.680499 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"V",
"O"
],
"chemical_system": "Ba-O-V",
"density": 3.27098906393688,
"density_atomic": 0.056087788340214946,
"volume": 713.1677176744728,
"volume_molar": 10.736990953309038,
"formula_full": "Ba4 V8 O28",
"formula_reduced": "BaV2O7",
"formula_anonymous": "AB2C7",
"energy": -307.87001300000003,
"energy_per_atom": -7.696750325000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.034013,
"band_gap": 0.5844999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.559000Z",
"spacegroup": 19
},
{
"id": "mp-21996",
"created_at": "2022-09-04T14:41:10.036441Z",
"structure_string": "Na40 Ni8 O32\n1.0\n5.983789 0.000000 0.000000\n0.000000 10.340069 0.000000\n0.000000 0.000000 18.051117\nNa Ni O\n40 8 32\ndirect\n0.104382 0.420065 0.751389 Na\n0.428088 0.296709 0.638590 Na\n0.571912 0.203291 0.138590 Na\n0.071912 0.796709 0.361410 Na\n0.071912 0.296709 0.138590 Na\n0.571912 0.703291 0.361410 Na\n0.428088 0.796709 0.861410 Na\n0.928088 0.203291 0.638590 Na\n0.899807 0.829167 0.171197 Na\n0.399807 0.170833 0.328803 Na\n0.600193 0.329167 0.828803 Na\n0.100193 0.670833 0.671197 Na\n0.100193 0.170833 0.828803 Na\n0.600193 0.829167 0.671197 Na\n0.399807 0.670833 0.171197 Na\n0.899807 0.329167 0.328803 Na\n0.915225 0.156997 0.001430 Na\n0.415225 0.843003 0.498570 Na\n0.584775 0.656997 0.998570 Na\n0.084775 0.343003 0.501430 Na\n0.084775 0.843003 0.998570 Na\n0.584775 0.156997 0.501430 Na\n0.415225 0.343003 0.001430 Na\n0.915225 0.656997 0.498570 Na\n0.922696 0.939299 0.565806 Na\n0.395618 0.920065 0.248611 Na\n0.604382 0.579935 0.748611 Na\n0.928088 0.703291 0.861410 Na\n0.104382 0.920065 0.748611 Na\n0.604382 0.079935 0.751389 Na\n0.395618 0.420065 0.251389 Na\n0.895618 0.579935 0.248611 Na\n0.922696 0.439299 0.934194 Na\n0.422696 0.560701 0.565806 Na\n0.577304 0.939299 0.065806 Na\n0.077304 0.060701 0.434194 Na\n0.077304 0.560701 0.065806 Na\n0.577304 0.439299 0.434194 Na\n0.422696 0.060701 0.934194 Na\n0.895618 0.079935 0.251389 Na\n0.824347 0.460834 0.623950 Ni\n0.324347 0.539166 0.876050 Ni\n0.675653 0.960834 0.376050 Ni\n0.175653 0.039166 0.123950 Ni\n0.175653 0.539166 0.376050 Ni\n0.675653 0.460834 0.123950 Ni\n0.324347 0.039166 0.623950 Ni\n0.824347 0.960834 0.876050 Ni\n0.861595 0.048038 0.120597 O\n0.361595 0.951962 0.379403 O\n0.638405 0.548038 0.879403 O\n0.138405 0.451962 0.620597 O\n0.138405 0.951962 0.879403 O\n0.638405 0.048038 0.620597 O\n0.361595 0.451962 0.120597 O\n0.861595 0.548038 0.379403 O\n0.804837 0.367718 0.045386 O\n0.304837 0.632282 0.454614 O\n0.695163 0.867718 0.954614 O\n0.195163 0.132282 0.545386 O\n0.195163 0.632282 0.954614 O\n0.695163 0.367718 0.545386 O\n0.304837 0.132282 0.045386 O\n0.804837 0.867718 0.454614 O\n0.735315 0.372321 0.712066 O\n0.235315 0.627679 0.787934 O\n0.764685 0.872321 0.287934 O\n0.264685 0.127679 0.212066 O\n0.264685 0.627679 0.287934 O\n0.764685 0.372321 0.212066 O\n0.235315 0.127679 0.712066 O\n0.735315 0.872321 0.787934 O\n0.737587 0.137803 0.874619 O\n0.237587 0.862197 0.625381 O\n0.762413 0.637803 0.125381 O\n0.262413 0.362197 0.374619 O\n0.262413 0.862197 0.125381 O\n0.762413 0.137803 0.374619 O\n0.237587 0.362197 0.874619 O\n0.737587 0.637803 0.625381 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 2.826536242174527,
"density_atomic": 0.0716285563105751,
"volume": 1116.872992010715,
"volume_molar": 8.407457961163601,
"formula_full": "Na40 Ni8 O32",
"formula_reduced": "Na5NiO4",
"formula_anonymous": "AB4C5",
"energy": -371.49339035,
"energy_per_atom": -4.6436673793750005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.18139035,
"band_gap": 1.8963,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9998805,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.548000Z",
"spacegroup": 61
},
{
"id": "mp-978891",
"created_at": "2022-09-04T14:41:10.040261Z",
"structure_string": "Sm2 In1 Ag1\n1.0\n0.000000 3.794768 3.794768\n3.794768 0.000000 3.794768\n3.794768 3.794768 0.000000\nSm In Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"In",
"Ag"
],
"chemical_system": "Ag-In-Sm",
"density": 7.952474323726756,
"density_atomic": 0.03659942872997562,
"volume": 109.2913233567475,
"volume_molar": 16.45419332752523,
"formula_full": "Sm2 In1 Ag1",
"formula_reduced": "Sm2InAg",
"formula_anonymous": "ABC2",
"energy": -16.53331505,
"energy_per_atom": -4.1333287625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.53331505,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0129107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.054000Z",
"spacegroup": 225
},
{
"id": "mp-1041771",
"created_at": "2022-09-04T14:41:10.040663Z",
"structure_string": "Al1 Te1 W2 O8\n1.0\n4.340844 -0.358743 -2.229363\n-2.545292 6.289164 -4.684308\n0.826547 -1.820331 8.502599\nAl Te W O\n1 1 2 8\ndirect\n0.624654 0.723183 0.099642 Al\n0.124750 0.223270 0.099773 Te\n0.886588 0.360915 0.600967 W\n0.362735 0.085454 0.598350 W\n0.291097 0.685126 0.867143 O\n0.616494 0.360447 0.399459 O\n0.265433 0.365850 0.855092 O\n0.537751 0.975433 0.380655 O\n0.632837 0.086029 0.799949 O\n0.958226 0.761269 0.332175 O\n0.983863 0.080544 0.344213 O\n0.711571 0.470978 0.818679 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Al",
"Te",
"W",
"O"
],
"chemical_system": "Al-O-Te-W",
"density": 5.683219946196227,
"density_atomic": 0.06315994615581666,
"volume": 189.99382884836214,
"volume_molar": 9.53474650713488,
"formula_full": "Al1 Te1 W2 O8",
"formula_reduced": "AlTe(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -97.25126579,
"energy_per_atom": -8.104272149166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.87926579,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0006112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.708000Z",
"spacegroup": 2
},
{
"id": "mp-756758",
"created_at": "2022-09-04T14:41:10.045471Z",
"structure_string": "Cu2 H8 I4 O16\n1.0\n4.885467 0.000000 0.000000\n0.000000 6.719821 0.000000\n0.000000 2.812181 10.982380\nCu H I O\n2 8 4 16\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.408714 0.821578 0.926380 H\n0.091286 0.821578 0.426380 H\n0.233998 0.659498 0.540370 H\n0.733998 0.340502 0.959630 H\n0.266002 0.659498 0.040370 H\n0.766002 0.340502 0.459630 H\n0.908714 0.178422 0.573620 H\n0.591286 0.178422 0.073620 H\n0.861109 0.739633 0.768066 I\n0.638891 0.739633 0.268066 I\n0.361109 0.260367 0.731934 I\n0.138891 0.260367 0.231934 I\n0.687746 0.929080 0.836313 O\n0.227810 0.775528 0.966753 O\n0.812254 0.929080 0.336313 O\n0.709945 0.790816 0.614938 O\n0.272190 0.775528 0.466753 O\n0.651106 0.516655 0.841139 O\n0.790055 0.790816 0.114938 O\n0.151106 0.483345 0.658861 O\n0.848894 0.516655 0.341139 O\n0.209945 0.209184 0.885062 O\n0.348894 0.483345 0.158861 O\n0.727810 0.224472 0.533247 O\n0.290055 0.209184 0.385062 O\n0.187746 0.070920 0.663687 O\n0.772190 0.224472 0.033247 O\n0.312254 0.070920 0.163687 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Cu",
"H",
"I",
"O"
],
"chemical_system": "Cu-H-I-O",
"density": 4.139371583280329,
"density_atomic": 0.0832072175394895,
"volume": 360.54564600435333,
"volume_molar": 7.237522102144491,
"formula_full": "Cu2 H8 I4 O16",
"formula_reduced": "CuH4(IO4)2",
"formula_anonymous": "AB2C4D8",
"energy": -150.58059522,
"energy_per_atom": -5.019353174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.58859522,
"band_gap": 0.3091999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9967492,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.833000Z",
"spacegroup": 14
},
{
"id": "mp-998786",
"created_at": "2022-09-04T14:41:10.048527Z",
"structure_string": "Tl1 Pd1 F3\n1.0\n4.351263 0.000000 0.000000\n0.000000 4.351263 0.000000\n0.000000 0.000000 4.351263\nTl Pd F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Pd\n0.000000 0.500000 0.500000 F\n0.500000 0.500000 0.000000 F\n0.500000 0.000000 0.500000 F\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tl",
"Pd",
"F"
],
"chemical_system": "F-Pd-Tl",
"density": 7.413325359960097,
"density_atomic": 0.06069095940782655,
"volume": 82.38459317147016,
"volume_molar": 9.922632330678562,
"formula_full": "Tl1 Pd1 F3",
"formula_reduced": "TlPdF3",
"formula_anonymous": "ABC3",
"energy": -21.75868101,
"energy_per_atom": -4.351736202,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.37268101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.476000Z",
"spacegroup": 221
},
{
"id": "mp-755753",
"created_at": "2022-09-04T14:41:10.051484Z",
"structure_string": "Li4 Mn4 Si4 O16\n1.0\n4.798666 0.000008 0.000019\n0.000010 6.303907 -0.000008\n0.000040 -0.000013 10.203571\nLi Mn Si O\n4 4 4 16\ndirect\n0.041924 0.004520 0.218970 Li\n0.458066 0.004522 0.718968 Li\n0.541935 0.504521 0.281031 Li\n0.958073 0.504519 0.781031 Li\n0.500096 0.256807 0.000208 Mn\n0.499884 0.756811 0.999787 Mn\n0.999928 0.256768 0.500201 Mn\n0.000090 0.756765 0.499795 Mn\n0.092708 0.506830 0.090918 Si\n0.407297 0.506822 0.590912 Si\n0.592720 0.006824 0.409076 Si\n0.907282 0.006829 0.909072 Si\n0.257115 0.506558 0.941705 O\n0.242900 0.506535 0.441701 O\n0.757131 0.006533 0.558303 O\n0.742853 0.006554 0.058301 O\n0.257261 0.006756 0.408341 O\n0.242750 0.006773 0.908335 O\n0.757236 0.506769 0.091668 O\n0.742752 0.506757 0.591665 O\n0.241604 0.288451 0.148160 O\n0.240880 0.725822 0.147572 O\n0.259120 0.725796 0.647563 O\n0.258412 0.288451 0.648162 O\n0.741599 0.788455 0.351844 O\n0.740890 0.225791 0.352439 O\n0.759106 0.225806 0.852429 O\n0.758389 0.788460 0.851841 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.313145666897441,
"density_atomic": 0.09071425122022604,
"volume": 308.6615346912217,
"volume_molar": 6.638582889672,
"formula_full": "Li4 Mn4 Si4 O16",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
"energy": -217.67366198,
"energy_per_atom": -7.774059356428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.00966198,
"band_gap": 0.7313000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0012503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.763000Z",
"spacegroup": 62
}
]
}