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{
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{
"id": "mp-1019521",
"created_at": "2022-09-04T14:47:28.761740Z",
"structure_string": "Ba12 Mg4 Ge4 N16\n1.0\n6.297235 0.000000 0.000000\n0.000000 10.254363 0.000000\n0.000000 0.000000 10.702427\nBa Mg Ge N\n12 4 4 16\ndirect\n0.114503 0.589740 0.344417 Ba\n0.385497 0.589740 0.655583 Ba\n0.114503 0.910260 0.155583 Ba\n0.385497 0.910260 0.844417 Ba\n0.885497 0.410260 0.655583 Ba\n0.614503 0.410260 0.344417 Ba\n0.885497 0.089740 0.844417 Ba\n0.614503 0.089740 0.155583 Ba\n0.750000 0.091145 0.500000 Ba\n0.750000 0.408855 0.000000 Ba\n0.250000 0.908855 0.500000 Ba\n0.250000 0.591145 0.000000 Ba\n0.661872 0.750000 0.250000 Mg\n0.838128 0.750000 0.750000 Mg\n0.338128 0.250000 0.750000 Mg\n0.161872 0.250000 0.250000 Mg\n0.750000 0.767268 0.500000 Ge\n0.750000 0.732732 0.000000 Ge\n0.250000 0.232732 0.500000 Ge\n0.250000 0.267268 0.000000 Ge\n0.527241 0.667061 0.416393 N\n0.972759 0.667061 0.583607 N\n0.527241 0.832939 0.083607 N\n0.972759 0.832939 0.916393 N\n0.472759 0.332939 0.583607 N\n0.027241 0.332939 0.416393 N\n0.472759 0.167061 0.916393 N\n0.027241 0.167061 0.083607 N\n0.868238 0.633283 0.135272 N\n0.631762 0.633283 0.864728 N\n0.868238 0.866717 0.364728 N\n0.631762 0.866717 0.635272 N\n0.131762 0.366717 0.864728 N\n0.368238 0.366717 0.135272 N\n0.131762 0.133284 0.635272 N\n0.368238 0.133284 0.364728 N\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Ge",
"N"
],
"chemical_system": "Ba-Ge-Mg-N",
"density": 5.429756978596064,
"density_atomic": 0.0520908733368487,
"volume": 691.0999507956774,
"volume_molar": 11.560836619224009,
"formula_full": "Ba12 Mg4 Ge4 N16",
"formula_reduced": "Ba3MgGeN4",
"formula_anonymous": "ABC3D4",
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"updated_at": "2021-11-28T01:38:07.470000Z",
"spacegroup": 52
},
{
"id": "mp-505332",
"created_at": "2022-09-04T14:47:28.771279Z",
"structure_string": "La2 Fe2 Si2\n1.0\n4.101390 0.000000 0.000000\n0.000000 4.101390 0.000000\n0.000000 0.000000 7.179822\nLa Fe Si\n2 2 2\ndirect\n0.500000 0.000000 0.691685 La\n0.000000 0.500000 0.308315 La\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.154907 Si\n0.000000 0.500000 0.845093 Si\n",
"nsites": 6,
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"elements": [
"La",
"Fe",
"Si"
],
"chemical_system": "Fe-La-Si",
"density": 6.127574143298776,
"density_atomic": 0.049679296418393144,
"volume": 120.77465730329011,
"volume_molar": 12.122033108686251,
"formula_full": "La2 Fe2 Si2",
"formula_reduced": "LaFeSi",
"formula_anonymous": "ABC",
"energy": -41.01373796,
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"energy_uncorrected": -41.15573796,
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"updated_at": "2021-11-28T01:38:08.891000Z",
"spacegroup": 129
},
{
"id": "mp-1195597",
"created_at": "2022-09-04T14:47:37.042517Z",
"structure_string": "Ir8 Se36 Br24\n1.0\n-6.383421 6.383421 12.703353\n6.383421 -6.383421 12.703353\n6.383421 6.383421 -12.703353\nIr Se Br\n8 36 24\ndirect\n0.623591 0.154842 0.744567 Ir\n0.410275 0.879025 0.255433 Ir\n0.629025 0.873591 0.968749 Ir\n0.904842 0.660275 0.031251 Ir\n0.126409 0.095158 0.755433 Ir\n0.339725 0.370975 0.244567 Ir\n0.120975 0.376409 0.531251 Ir\n0.845158 0.589725 0.468749 Ir\n0.688934 0.129992 0.626790 Se\n0.503202 0.062144 0.373210 Se\n0.812144 0.938934 0.058942 Se\n0.879992 0.753202 0.941058 Se\n0.061066 0.120008 0.873210 Se\n0.246798 0.187856 0.126790 Se\n0.937856 0.311066 0.441058 Se\n0.870008 0.496798 0.558942 Se\n0.747678 0.942817 0.526792 Se\n0.416025 0.220886 0.473208 Se\n0.970886 0.997678 0.304861 Se\n0.692817 0.666025 0.695139 Se\n0.002322 0.307183 0.973208 Se\n0.333975 0.029114 0.026792 Se\n0.779114 0.252322 0.195139 Se\n0.057183 0.583975 0.804861 Se\n0.577086 0.832157 0.408157 Se\n0.423999 0.168929 0.591843 Se\n0.918929 0.827086 0.244929 Se\n0.582157 0.673999 0.755071 Se\n0.172914 0.417843 0.091843 Se\n0.326001 0.081071 0.908157 Se\n0.831071 0.422914 0.255071 Se\n0.167843 0.576001 0.744929 Se\n0.595055 0.954438 0.639773 Se\n0.314665 0.955282 0.360227 Se\n0.705282 0.845055 0.140617 Se\n0.704438 0.564665 0.859383 Se\n0.154945 0.295562 0.860227 Se\n0.435335 0.294718 0.139773 Se\n0.044718 0.404945 0.359383 Se\n0.045562 0.685335 0.640617 Se\n0.392278 0.892278 0.500000 Se\n0.642278 0.642278 0.000000 Se\n0.357722 0.357722 0.000000 Se\n0.107722 0.607722 0.500000 Se\n0.567503 0.210903 0.895409 Br\n0.315494 0.672094 0.104591 Br\n0.422094 0.817503 0.856600 Br\n0.960903 0.565494 0.143400 Br\n0.182497 0.039097 0.604591 Br\n0.434506 0.577906 0.395409 Br\n0.327906 0.432497 0.643400 Br\n0.789097 0.684506 0.356600 Br\n0.680913 0.373168 0.894750 Br\n0.478418 0.786163 0.105250 Br\n0.536163 0.930913 0.807745 Br\n0.123168 0.728418 0.192255 Br\n0.069087 0.876832 0.605250 Br\n0.271582 0.463837 0.394750 Br\n0.213837 0.319087 0.692255 Br\n0.626832 0.521582 0.307745 Br\n0.836847 0.158973 0.933920 Br\n0.225053 0.902928 0.066080 Br\n0.652928 0.086847 0.177874 Br\n0.908973 0.475053 0.822126 Br\n0.913153 0.091027 0.566080 Br\n0.524947 0.347072 0.433920 Br\n0.097072 0.163153 0.322126 Br\n0.841027 0.774947 0.677874 Br\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ir",
"Se",
"Br"
],
"chemical_system": "Br-Ir-Se",
"density": 5.050866250885382,
"density_atomic": 0.03284154492833298,
"volume": 2070.5481471224944,
"volume_molar": 18.336959400483604,
"formula_full": "Ir8 Se36 Br24",
"formula_reduced": "Ir2(Se3Br2)3",
"formula_anonymous": "A2B6C9",
"energy": -282.05994213,
"energy_per_atom": -4.147940325441176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -252.25194213,
"band_gap": 1.5193,
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"total_magnetization": 0.0002782,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.242000Z",
"spacegroup": 88
},
{
"id": "mp-552",
"created_at": "2022-09-04T14:47:37.074796Z",
"structure_string": "Th6 Sb8\n1.0\n-4.726095 4.726095 4.726095\n4.726095 -4.726095 4.726095\n4.726095 4.726095 -4.726095\nTh Sb\n6 8\ndirect\n0.875000 0.125000 0.750000 Th\n0.375000 0.250000 0.625000 Th\n0.125000 0.750000 0.875000 Th\n0.750000 0.875000 0.125000 Th\n0.250000 0.625000 0.375000 Th\n0.625000 0.375000 0.250000 Th\n0.659815 0.659815 0.659815 Sb\n0.500000 0.000000 0.340185 Sb\n0.000000 0.340185 0.500000 Sb\n0.340185 0.500000 0.000000 Sb\n0.000000 0.840185 0.500000 Sb\n0.840185 0.500000 0.000000 Sb\n0.159815 0.159815 0.159815 Sb\n0.500000 0.000000 0.840185 Sb\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Th",
"Sb"
],
"chemical_system": "Sb-Th",
"density": 9.305786889051976,
"density_atomic": 0.03315589096212295,
"volume": 422.24773920246923,
"volume_molar": 18.163109436207424,
"formula_full": "Th6 Sb8",
"formula_reduced": "Th3Sb4",
"formula_anonymous": "A3B4",
"energy": -92.04930259,
"energy_per_atom": -6.574950185,
"energy_above_hull": null,
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"band_gap": 0.0381999999999997,
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"updated_at": "2021-11-28T01:38:17.467000Z",
"spacegroup": 220
},
{
"id": "mp-17652",
"created_at": "2022-09-04T14:47:30.882725Z",
"structure_string": "Tb24 Al12 Si4\n1.0\n-5.812466 5.812466 7.667434\n5.812466 -5.812466 7.667434\n5.812466 5.812466 -7.667434\nTb Al Si\n24 12 4\ndirect\n0.330067 0.070134 0.131776 Tb\n0.561642 0.429866 0.259933 Tb\n0.198291 0.330067 0.259933 Tb\n0.070134 0.938358 0.740067 Tb\n0.668933 0.831067 0.500000 Tb\n0.831067 0.331067 0.162134 Tb\n0.168933 0.668933 0.837866 Tb\n0.331067 0.168933 0.500000 Tb\n0.938358 0.198291 0.868224 Tb\n0.429866 0.169933 0.868224 Tb\n0.301709 0.561642 0.131776 Tb\n0.169933 0.301709 0.740067 Tb\n0.929866 0.061642 0.259933 Tb\n0.801709 0.669933 0.740067 Tb\n0.438358 0.570134 0.740067 Tb\n0.669933 0.929866 0.868224 Tb\n0.061642 0.801709 0.131776 Tb\n0.570134 0.830067 0.131776 Tb\n0.698291 0.438358 0.868224 Tb\n0.830067 0.698291 0.259933 Tb\n0.148445 0.648445 0.500000 Tb\n0.648445 0.148445 0.500000 Tb\n0.351555 0.851555 0.500000 Tb\n0.851555 0.351555 0.500000 Tb\n0.119595 0.380405 0.500000 Al\n0.380405 0.880405 0.260810 Al\n0.619595 0.119595 0.739190 Al\n0.880405 0.619595 0.500000 Al\n0.117252 0.973613 0.500000 Al\n0.473613 0.617252 0.500000 Al\n0.526387 0.382748 0.500000 Al\n0.617252 0.117252 0.143639 Al\n0.973613 0.473613 0.856361 Al\n0.382748 0.882748 0.856361 Al\n0.026387 0.526387 0.143639 Al\n0.882748 0.026387 0.500000 Al\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.750000 0.750000 0.000000 Si\n0.250000 0.250000 0.000000 Si\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Tb",
"Al",
"Si"
],
"chemical_system": "Al-Si-Tb",
"density": 6.811468351447326,
"density_atomic": 0.03860371517510622,
"volume": 1036.1697007285502,
"volume_molar": 15.59989947258601,
"formula_full": "Tb24 Al12 Si4",
"formula_reduced": "Tb6Al3Si",
"formula_anonymous": "AB3C6",
"energy": -193.32012295,
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"updated_at": "2021-11-28T01:38:11.363000Z",
"spacegroup": 140
},
{
"id": "mp-669358",
"created_at": "2022-09-04T14:47:38.662520Z",
"structure_string": "Cd11 I22\n1.0\n2.173082 -3.763888 0.000000\n2.173082 3.763888 0.000000\n0.000000 0.000000 80.839048\nCd I\n11 22\ndirect\n0.000000 0.000000 0.931812 Cd\n0.000000 0.000000 0.022734 Cd\n0.000000 0.000000 0.840900 Cd\n0.000000 0.000000 0.386394 Cd\n0.000000 0.000000 0.749995 Cd\n0.333333 0.666667 0.204548 Cd\n0.333333 0.666667 0.113640 Cd\n0.000000 0.000000 0.477279 Cd\n0.000000 0.000000 0.295465 Cd\n0.000000 0.000000 0.659071 Cd\n0.000000 0.000000 0.568175 Cd\n0.666667 0.333333 0.589550 I\n0.333333 0.666667 0.546785 I\n0.333333 0.666667 0.455883 I\n0.666667 0.333333 0.407783 I\n0.333333 0.666667 0.637687 I\n0.666667 0.333333 0.862293 I\n0.666667 0.333333 0.953199 I\n0.333333 0.666667 0.728592 I\n0.666667 0.333333 0.771379 I\n0.333333 0.666667 0.819519 I\n0.666667 0.333333 0.044127 I\n0.000000 0.000000 0.183141 I\n0.666667 0.333333 0.225924 I\n0.000000 0.000000 0.092244 I\n0.333333 0.666667 0.910397 I\n0.333333 0.666667 0.274081 I\n0.333333 0.666667 0.001371 I\n0.666667 0.333333 0.316867 I\n0.333333 0.666667 0.365008 I\n0.666667 0.333333 0.680461 I\n0.666667 0.333333 0.135036 I\n0.666667 0.333333 0.498660 I\n",
"nsites": 33,
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"elements": [
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],
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"density": 5.0584769726966545,
"density_atomic": 0.024954561762523288,
"volume": 1322.4035073843427,
"volume_molar": 24.132424433291547,
"formula_full": "Cd11 I22",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -71.31216322,
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"updated_at": "2021-11-28T01:38:15.108000Z",
"spacegroup": 156
},
{
"id": "mp-542850",
"created_at": "2022-09-04T14:47:45.493095Z",
"structure_string": "Na16 Ru8 O32\n1.0\n7.130482 0.000000 0.000000\n0.000000 10.843124 0.000000\n0.000000 5.394237 9.650484\nNa Ru O\n16 8 32\ndirect\n0.540523 0.305673 0.588152 Na\n0.040523 0.694327 0.911848 Na\n0.459477 0.694327 0.411848 Na\n0.959477 0.305673 0.088152 Na\n0.431776 0.350487 0.085099 Na\n0.931776 0.649513 0.414901 Na\n0.568224 0.649513 0.914901 Na\n0.068224 0.350487 0.585099 Na\n0.487033 0.190486 0.911980 Na\n0.987033 0.809514 0.588020 Na\n0.512967 0.809514 0.088020 Na\n0.012967 0.190486 0.411980 Na\n0.997840 0.153164 0.901012 Na\n0.497840 0.846836 0.598988 Na\n0.002160 0.846836 0.098988 Na\n0.502160 0.153164 0.401012 Na\n0.755429 0.500307 0.749227 Ru\n0.255429 0.499693 0.750773 Ru\n0.244571 0.499693 0.250773 Ru\n0.744571 0.500307 0.249227 Ru\n0.770352 0.000848 0.751795 Ru\n0.270352 0.999152 0.748205 Ru\n0.229648 0.999152 0.248205 Ru\n0.729648 0.000848 0.251795 Ru\n0.856380 0.163696 0.612861 O\n0.356380 0.836304 0.887139 O\n0.143620 0.836304 0.387139 O\n0.643620 0.163696 0.112861 O\n0.352066 0.481597 0.611263 O\n0.852066 0.518403 0.888737 O\n0.647934 0.518403 0.388737 O\n0.147934 0.481597 0.111263 O\n0.747036 0.329095 0.759865 O\n0.247036 0.670905 0.740135 O\n0.252964 0.670905 0.240135 O\n0.752964 0.329095 0.259866 O\n0.679698 0.007405 0.899204 O\n0.179698 0.992595 0.600796 O\n0.320302 0.992595 0.100796 O\n0.820302 0.007405 0.399204 O\n0.273223 0.164139 0.752093 O\n0.773223 0.835861 0.747907 O\n0.726777 0.835861 0.247907 O\n0.226777 0.164139 0.252093 O\n0.317583 0.340636 0.402957 O\n0.817583 0.659364 0.097043 O\n0.682417 0.659364 0.597043 O\n0.182417 0.340636 0.902957 O\n0.991740 0.468566 0.346987 O\n0.491740 0.531434 0.153013 O\n0.008260 0.531434 0.653013 O\n0.508260 0.468566 0.846987 O\n0.521485 0.048486 0.648915 O\n0.021485 0.951514 0.851085 O\n0.478515 0.951514 0.351085 O\n0.978515 0.048486 0.148915 O\n",
"nsites": 56,
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"elements": [
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"Ru",
"O"
],
"chemical_system": "Na-O-Ru",
"density": 3.757475395568758,
"density_atomic": 0.07505257890533731,
"volume": 746.143581163706,
"volume_molar": 8.023895844532717,
"formula_full": "Na16 Ru8 O32",
"formula_reduced": "Na2RuO4",
"formula_anonymous": "AB2C4",
"energy": -347.62949047,
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"updated_at": "2021-11-28T01:38:20.299000Z",
"spacegroup": 14
},
{
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