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{
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"results": [
{
"id": "mp-17262",
"created_at": "2022-09-04T14:41:47.695067Z",
"structure_string": "Ba2 Cu4 As4 O16\n1.0\n8.876747 0.000000 0.000000\n0.000000 4.763406 0.000000\n0.000000 4.375614 9.049309\nBa Cu As O\n2 4 4 16\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.417571 0.894925 0.152404 Cu\n0.582429 0.105075 0.847596 Cu\n0.082429 0.894925 0.652404 Cu\n0.917571 0.105075 0.347596 Cu\n0.815658 0.373365 0.578129 As\n0.315658 0.626635 0.921871 As\n0.184342 0.626635 0.421871 As\n0.684342 0.373365 0.078129 As\n0.401470 0.274275 0.962496 O\n0.901470 0.725725 0.537504 O\n0.598530 0.725725 0.037504 O\n0.098530 0.274275 0.462496 O\n0.416161 0.916502 0.780910 O\n0.916161 0.083498 0.719090 O\n0.583839 0.083498 0.219090 O\n0.083839 0.916502 0.280910 O\n0.274520 0.687283 0.076176 O\n0.774520 0.312717 0.423824 O\n0.131725 0.614815 0.861843 O\n0.631725 0.385185 0.638157 O\n0.868275 0.385185 0.138157 O\n0.368275 0.614815 0.361843 O\n0.225480 0.687283 0.576176 O\n0.725480 0.312717 0.923824 O\n",
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"formula_full": "Ba2 Cu4 As4 O16",
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{
"id": "mp-1183106",
"created_at": "2022-09-04T14:41:59.161311Z",
"structure_string": "Ac2 Zn1 In1\n1.0\n0.000000 4.031097 4.031097\n4.031097 0.000000 4.031097\n4.031097 4.031097 0.000000\nAc Zn In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 In\n",
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"updated_at": "2021-11-28T01:35:36.447000Z",
"spacegroup": 225
},
{
"id": "mp-559895",
"created_at": "2022-09-04T14:41:47.768629Z",
"structure_string": "Er4 Cu4 Te8 Br4 O24\n1.0\n14.984110 0.000000 0.000000\n0.000000 5.426402 0.000000\n0.000000 1.408364 9.362762\nEr Cu Te Br O\n4 4 8 4 24\ndirect\n0.587523 0.252661 0.981406 Er\n0.412477 0.747339 0.018594 Er\n0.087523 0.747339 0.518594 Er\n0.912477 0.252661 0.481406 Er\n0.231527 0.735193 0.803930 Cu\n0.731527 0.264807 0.696070 Cu\n0.768473 0.264807 0.196070 Cu\n0.268473 0.735193 0.303930 Cu\n0.903800 0.769112 0.219272 Te\n0.644169 0.747773 0.225777 Te\n0.596200 0.769112 0.719272 Te\n0.096200 0.230888 0.780728 Te\n0.403800 0.230888 0.280728 Te\n0.355831 0.252227 0.774223 Te\n0.855831 0.747773 0.725777 Te\n0.144169 0.252227 0.274223 Te\n0.900146 0.256951 0.954068 Br\n0.599854 0.256951 0.454068 Br\n0.400146 0.743049 0.545932 Br\n0.099854 0.743049 0.045932 Br\n0.684744 0.523168 0.795051 O\n0.478617 0.376731 0.129368 O\n0.855243 0.032604 0.309820 O\n0.978617 0.623269 0.370632 O\n0.144757 0.967396 0.690180 O\n0.355243 0.967396 0.190180 O\n0.959884 0.880355 0.625049 O\n0.709329 0.010451 0.109044 O\n0.290671 0.989549 0.890956 O\n0.021383 0.376731 0.629368 O\n0.184744 0.476832 0.704949 O\n0.790671 0.010451 0.609044 O\n0.171520 0.505821 0.388322 O\n0.815256 0.523168 0.295051 O\n0.315256 0.476832 0.204949 O\n0.540116 0.880355 0.125049 O\n0.209329 0.989549 0.390956 O\n0.459884 0.119645 0.874951 O\n0.521383 0.623269 0.870632 O\n0.671520 0.494179 0.111678 O\n0.644757 0.032604 0.809820 O\n0.328480 0.505821 0.888322 O\n0.828480 0.494179 0.611678 O\n0.040116 0.119645 0.374951 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "Br-Cu-Er-O-Te",
"density": 5.775081432556829,
"density_atomic": 0.05779706379381729,
"volume": 761.2843475399316,
"volume_molar": 10.41945795288688,
"formula_full": "Er4 Cu4 Te8 Br4 O24",
"formula_reduced": "ErCuTe2BrO6",
"formula_anonymous": "ABCD2E6",
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"updated_at": "2021-11-28T01:35:26.587000Z",
"spacegroup": 14
},
{
"id": "mp-1025504",
"created_at": "2022-09-04T14:41:47.774607Z",
"structure_string": "Tm2 Ga4 Ni2\n1.0\n2.053032 -4.975599 0.000000\n2.053032 4.975599 0.000000\n0.000000 0.000000 6.651753\nTm Ga Ni\n2 4 2\ndirect\n0.572063 0.427937 0.250000 Tm\n0.427937 0.572063 0.750000 Tm\n0.858081 0.141919 0.053428 Ga\n0.141919 0.858081 0.946572 Ga\n0.141919 0.858081 0.553428 Ga\n0.858081 0.141919 0.446572 Ga\n0.288577 0.711423 0.250000 Ni\n0.711423 0.288577 0.750000 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Tm",
"Ga",
"Ni"
],
"chemical_system": "Ga-Ni-Tm",
"density": 8.970673613638578,
"density_atomic": 0.0588684751617186,
"volume": 135.89616476429978,
"volume_molar": 10.22982291193457,
"formula_full": "Tm2 Ga4 Ni2",
"formula_reduced": "TmGa2Ni",
"formula_anonymous": "ABC2",
"energy": -37.88187892,
"energy_per_atom": -4.735234865,
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"is_stable": null,
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"band_gap": 0.0,
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"total_magnetization": 9.13e-05,
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"updated_at": "2021-11-28T01:35:27.158000Z",
"spacegroup": 63
},
{
"id": "mp-1021876",
"created_at": "2022-09-04T14:41:47.789270Z",
"structure_string": "Mg12 Nb2 Ni2\n1.0\n4.774571 0.000000 0.000000\n0.000000 5.930809 0.000000\n0.000000 0.000000 10.992320\nMg Nb Ni\n12 2 2\ndirect\n0.000000 0.739924 0.082095 Mg\n0.000000 0.260076 0.082095 Mg\n0.000000 0.000000 0.323869 Mg\n0.500000 0.254462 0.424887 Mg\n0.500000 0.745538 0.424887 Mg\n0.500000 0.000000 0.169533 Mg\n0.000000 0.239924 0.582095 Mg\n0.000000 0.760076 0.582095 Mg\n0.000000 0.500000 0.823869 Mg\n0.500000 0.754462 0.924887 Mg\n0.500000 0.245538 0.924887 Mg\n0.500000 0.500000 0.669533 Mg\n0.500000 0.500000 0.191365 Nb\n0.500000 0.000000 0.691365 Nb\n0.000000 0.500000 0.301268 Ni\n0.000000 0.000000 0.801268 Ni\n",
"nsites": 16,
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"elements": [
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"Nb",
"Ni"
],
"chemical_system": "Mg-Nb-Ni",
"density": 3.1734078115146787,
"density_atomic": 0.05140227326646093,
"volume": 311.270280150036,
"volume_molar": 11.71570900917594,
"formula_full": "Mg12 Nb2 Ni2",
"formula_reduced": "Mg6NbNi",
"formula_anonymous": "ABC6",
"energy": -48.82267671,
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"updated_at": "2021-11-28T01:35:26.686000Z",
"spacegroup": 38
},
{
"id": "mp-1185981",
"created_at": "2022-09-04T14:41:47.793035Z",
"structure_string": "Mn2 Ir1 Rh1\n1.0\n0.000000 3.043715 3.043715\n3.043715 0.000000 3.043715\n3.043715 3.043715 0.000000\nMn Ir Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
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"Ir",
"Rh"
],
"chemical_system": "Ir-Mn-Rh",
"density": 11.925062372974836,
"density_atomic": 0.0709280535585584,
"volume": 56.39517510088711,
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"formula_full": "Mn2 Ir1 Rh1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:23.594000Z",
"spacegroup": 225
},
{
"id": "mp-1197416",
"created_at": "2022-09-04T14:41:50.023040Z",
"structure_string": "Sc8 Ni28\n1.0\n2.385371 -4.131584 0.000000\n2.385371 4.131584 0.000000\n0.000000 0.000000 23.660693\nSc Ni\n8 28\ndirect\n0.333333 0.666667 0.470988 Sc\n0.666667 0.333333 0.529012 Sc\n0.666667 0.333333 0.970988 Sc\n0.333333 0.666667 0.029012 Sc\n0.333333 0.666667 0.325802 Sc\n0.666667 0.333333 0.674198 Sc\n0.666667 0.333333 0.825802 Sc\n0.333333 0.666667 0.174198 Sc\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.833394 0.166606 0.250000 Ni\n0.833394 0.666788 0.250000 Ni\n0.333212 0.166606 0.250000 Ni\n0.166606 0.833394 0.750000 Ni\n0.166606 0.333212 0.750000 Ni\n0.666788 0.833394 0.750000 Ni\n0.832143 0.167857 0.416718 Ni\n0.832143 0.664286 0.416718 Ni\n0.335714 0.167857 0.416718 Ni\n0.167857 0.832143 0.583282 Ni\n0.167857 0.335714 0.583282 Ni\n0.664286 0.832143 0.583282 Ni\n0.167857 0.832143 0.916718 Ni\n0.167857 0.335714 0.916718 Ni\n0.664286 0.832143 0.916718 Ni\n0.832143 0.167857 0.083282 Ni\n0.832143 0.664286 0.083282 Ni\n0.335714 0.167857 0.083282 Ni\n0.000000 0.000000 0.333582 Ni\n0.000000 0.000000 0.666418 Ni\n0.000000 0.000000 0.833582 Ni\n0.000000 0.000000 0.166418 Ni\n0.333333 0.666667 0.666616 Ni\n0.666667 0.333333 0.333384 Ni\n0.666667 0.333333 0.166616 Ni\n0.333333 0.666667 0.833384 Ni\n",
"nsites": 36,
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"volume": 466.369325850532,
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"formula_full": "Sc8 Ni28",
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{
"id": "mp-1097331",
"created_at": "2022-09-04T14:41:50.025274Z",
"structure_string": "Li2 Ca1 Ga1\n1.0\n-6.121594 6.198088 8.640306\n6.121594 -6.198088 8.640306\n6.121594 6.198088 -8.640306\nLi Ca Ga\n2 1 1\ndirect\n0.718208 0.000000 0.718208 Li\n0.281792 0.000000 0.281792 Li\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ga\n",
"nsites": 4,
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"elements": [
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"density": 0.15662018503427474,
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"volume": 1311.3281236983746,
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"formula_full": "Li2 Ca1 Ga1",
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"updated_at": "2021-11-28T01:35:26.326000Z",
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{
"id": "mp-28532",
"created_at": "2022-09-04T14:41:59.156876Z",
"structure_string": "Cr4 In4 Br12\n1.0\n15.155061 0.000000 0.000000\n0.000000 4.295885 0.000000\n0.000000 1.019427 9.477779\nCr In Br\n4 4 12\ndirect\n0.951534 0.231252 0.340235 Cr\n0.451534 0.768748 0.159765 Cr\n0.048466 0.768748 0.659765 Cr\n0.548466 0.231252 0.840235 Cr\n0.665044 0.757086 0.465019 In\n0.165044 0.242914 0.034981 In\n0.334956 0.242914 0.534981 In\n0.834956 0.757086 0.965019 In\n0.698190 0.252202 0.726042 Br\n0.198190 0.747798 0.773958 Br\n0.301810 0.747798 0.273958 Br\n0.801810 0.252202 0.226042 Br\n0.400702 0.199926 0.970719 Br\n0.900702 0.800074 0.529281 Br\n0.599298 0.800074 0.029281 Br\n0.099298 0.199926 0.470719 Br\n0.492522 0.692464 0.674082 Br\n0.992522 0.307536 0.825918 Br\n0.507478 0.307536 0.325918 Br\n0.007478 0.692464 0.174082 Br\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Br-Cr-In",
"density": 4.376033208199131,
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"volume": 617.0451077727013,
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"formula_full": "Cr4 In4 Br12",
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{
"id": "mp-12378",
"created_at": "2022-09-04T14:41:50.029824Z",
"structure_string": "La3 Sn3 Rh3\n1.0\n3.773941 -6.536657 0.000000\n3.773941 6.536657 0.000000\n0.000000 0.000000 4.263607\nLa Sn Rh\n3 3 3\ndirect\n0.000000 0.584259 0.000000 La\n0.415741 0.415741 0.000000 La\n0.584259 0.000000 0.000000 La\n0.754135 0.754135 0.500000 Sn\n0.000000 0.245865 0.500000 Sn\n0.245865 0.000000 0.500000 Sn\n0.333333 0.666667 0.500000 Rh\n0.666667 0.333333 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 9,
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"formula_full": "La3 Sn3 Rh3",
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{
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"structure_string": "Ba20 Si12\n1.0\n8.415324 0.000000 0.000000\n0.000000 8.415324 0.000000\n0.000000 0.000000 16.954192\nBa Si\n20 12\ndirect\n0.307672 0.672475 0.106735 Ba\n0.172475 0.192328 0.106735 Ba\n0.500000 0.000000 0.729215 Ba\n0.327525 0.692328 0.393265 Ba\n0.672475 0.692328 0.893265 Ba\n0.192328 0.172475 0.393265 Ba\n0.672475 0.307672 0.393265 Ba\n0.172475 0.807672 0.606735 Ba\n0.327525 0.307672 0.893265 Ba\n0.192328 0.827525 0.893265 Ba\n0.500000 0.000000 0.229215 Ba\n0.827525 0.192328 0.606735 Ba\n0.307672 0.327525 0.606735 Ba\n0.807672 0.827525 0.393265 Ba\n0.807672 0.172475 0.893265 Ba\n0.827525 0.807672 0.106735 Ba\n0.000000 0.500000 0.270785 Ba\n0.000000 0.500000 0.770785 Ba\n0.692328 0.327525 0.106735 Ba\n0.692328 0.672475 0.606735 Ba\n0.101347 0.101347 0.750000 Si\n0.398653 0.601347 0.750000 Si\n0.000000 0.500000 0.984595 Si\n0.601347 0.601347 0.250000 Si\n0.500000 0.000000 0.015405 Si\n0.101347 0.898653 0.250000 Si\n0.601347 0.398653 0.750000 Si\n0.898653 0.898653 0.750000 Si\n0.398653 0.398653 0.250000 Si\n0.898653 0.101347 0.250000 Si\n0.500000 0.000000 0.515405 Si\n0.000000 0.500000 0.484595 Si\n",
"nsites": 32,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ba-Si",
"density": 4.264651683319678,
"density_atomic": 0.02665208552767523,
"volume": 1200.6565102296238,
"volume_molar": 22.59538284066617,
"formula_full": "Ba20 Si12",
"formula_reduced": "Ba5Si3",
"formula_anonymous": "A3B5",
"energy": -113.0881406,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -113.9401406,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:26.652000Z",
"spacegroup": 130
},
{
"id": "mp-1224623",
"created_at": "2022-09-04T14:41:50.042602Z",
"structure_string": "Hf16 Mo10 S2\n1.0\n4.556026 -7.082601 0.000000\n4.556026 7.082601 0.000000\n0.000000 0.000000 8.465352\nHf Mo S\n16 10 2\ndirect\n0.182933 0.391684 0.190482 Hf\n0.608316 0.817067 0.190482 Hf\n0.203962 0.796038 0.189539 Hf\n0.814906 0.606521 0.296550 Hf\n0.393479 0.185094 0.296550 Hf\n0.792206 0.207794 0.300695 Hf\n0.814906 0.606521 0.703450 Hf\n0.393479 0.185094 0.703450 Hf\n0.792206 0.207794 0.699305 Hf\n0.182933 0.391684 0.809518 Hf\n0.608316 0.817067 0.809518 Hf\n0.203962 0.796038 0.810461 Hf\n0.562455 0.437545 0.000000 Hf\n0.454838 0.907387 0.500000 Hf\n0.092613 0.545162 0.500000 Hf\n0.458122 0.541878 0.500000 Hf\n0.998581 0.001419 0.247960 Mo\n0.998581 0.001419 0.752040 Mo\n0.895897 0.781098 0.000000 Mo\n0.218902 0.104103 0.000000 Mo\n0.879545 0.120455 0.000000 Mo\n0.106164 0.221600 0.500000 Mo\n0.778400 0.893836 0.500000 Mo\n0.111121 0.888879 0.500000 Mo\n0.550456 0.102715 0.000000 Mo\n0.897285 0.449544 0.000000 Mo\n0.359783 0.640217 0.000000 S\n0.646344 0.353656 0.500000 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Mo",
"S"
],
"chemical_system": "Hf-Mo-S",
"density": 11.791154045146635,
"density_atomic": 0.05125120066926196,
"volume": 546.328664194458,
"volume_molar": 11.750243275006422,
"formula_full": "Hf16 Mo10 S2",
"formula_reduced": "Hf8Mo5S",
"formula_anonymous": "AB5C8",
"energy": -283.62479932,
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"total_magnetization": 0.0576124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.890000Z",
"spacegroup": 38
}
]
}