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{
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"results": [
{
"id": "mp-24424",
"created_at": "2022-09-04T14:39:35.714120Z",
"structure_string": "Ba2 H2 Br2\n1.0\n4.586028 0.000000 0.000000\n0.000000 4.586028 0.000000\n0.000000 0.000000 7.463733\nBa H Br\n2 2 2\ndirect\n0.500000 0.000000 0.806726 Ba\n0.000000 0.500000 0.193274 Ba\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.500000 0.659158 Br\n0.500000 0.000000 0.340842 Br\n",
"nsites": 6,
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{
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"structure_string": "Si2 Ni3 H4 O9\n1.0\n2.673539 -4.630706 0.000000\n2.673539 4.630706 0.000000\n0.000000 0.000000 7.470999\nSi Ni H O\n2 3 4 9\ndirect\n0.333333 0.666667 0.103456 Si\n0.666667 0.333333 0.103456 Si\n0.332336 0.000000 0.729661 Ni\n0.000000 0.332336 0.729661 Ni\n0.667664 0.667664 0.729661 Ni\n0.649749 0.000000 0.468347 H\n0.000000 0.649749 0.468347 H\n0.350251 0.350251 0.468347 H\n0.000000 0.000000 0.999982 H\n0.333333 0.666667 0.887564 O\n0.666667 0.333333 0.887564 O\n0.663120 0.000000 0.598287 O\n0.000000 0.663120 0.598287 O\n0.336880 0.336880 0.598287 O\n0.486412 0.486412 0.185472 O\n0.513588 0.000000 0.185472 O\n0.000000 0.513588 0.185472 O\n0.000000 0.000000 0.870047 O\n",
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"elements": [
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"chemical_system": "H-Ni-O-Si",
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"volume": 184.98750992812884,
"volume_molar": 6.1890045757171634,
"formula_full": "Si2 Ni3 H4 O9",
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"updated_at": "2021-11-28T01:34:39.905000Z",
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},
{
"id": "mp-1177461",
"created_at": "2022-09-04T14:39:35.736899Z",
"structure_string": "Li8 Nb2 Co6 O16\n1.0\n-1.705106 5.756061 -0.027362\n3.494926 1.019052 7.720611\n5.200228 1.581896 -2.580869\nLi Nb Co O\n8 2 6 16\ndirect\n0.999581 0.499832 0.000273 Li\n0.500427 0.000177 0.499722 Li\n0.749996 0.749997 0.749989 Li\n0.249992 0.250001 0.249997 Li\n0.250007 0.749994 0.750001 Li\n0.750007 0.250008 0.249997 Li\n0.500111 0.498339 0.999927 Li\n0.999894 0.001675 0.500073 Li\n0.498102 0.500730 0.498819 Nb\n0.001908 0.999249 0.001188 Nb\n0.250006 0.749998 0.250014 Co\n0.750002 0.249990 0.750009 Co\n0.749989 0.749999 0.250000 Co\n0.250001 0.250005 0.750006 Co\n0.502039 0.000618 0.997803 Co\n0.997966 0.499387 0.502191 Co\n0.481131 0.759336 0.037141 O\n0.983270 0.256665 0.530083 O\n0.018849 0.740664 0.462860 O\n0.516734 0.243348 0.969913 O\n0.241390 0.000253 0.761539 O\n0.740571 0.502155 0.261380 O\n0.258626 0.499755 0.738477 O\n0.759407 0.997843 0.238601 O\n0.764793 0.000357 0.758031 O\n0.264777 0.498075 0.259039 O\n0.503964 0.261718 0.498406 O\n0.000625 0.761742 0.993873 O\n0.735219 0.499648 0.741954 O\n0.235212 0.001920 0.240972 O\n0.499362 0.738252 0.506124 O\n0.996037 0.238272 0.001595 O\n",
"nsites": 32,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Nb-O",
"density": 4.58287924103603,
"density_atomic": 0.10378755735788985,
"volume": 308.32212275364225,
"volume_molar": 5.802372570763852,
"formula_full": "Li8 Nb2 Co6 O16",
"formula_reduced": "Li4NbCo3O8",
"formula_anonymous": "AB3C4D8",
"energy": -222.99801718,
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"updated_at": "2021-11-28T01:34:23.558000Z",
"spacegroup": 12
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{
"id": "mp-1227279",
"created_at": "2022-09-04T14:39:35.745393Z",
"structure_string": "Be4 Al1 Ni1\n1.0\n0.000000 3.007576 3.007576\n3.007576 0.000000 3.007576\n3.007576 3.007576 0.000000\nBe Al Ni\n4 1 1\ndirect\n0.626021 0.626021 0.121937 Be\n0.626021 0.121937 0.626021 Be\n0.121937 0.626021 0.626021 Be\n0.626021 0.626021 0.626021 Be\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 6,
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"elements": [
"Be",
"Al",
"Ni"
],
"chemical_system": "Al-Be-Ni",
"density": 3.7148757781640223,
"density_atomic": 0.11027356704558582,
"volume": 54.41013799362879,
"volume_molar": 5.461091829477609,
"formula_full": "Be4 Al1 Ni1",
"formula_reduced": "Be4AlNi",
"formula_anonymous": "ABC4",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:30.687000Z",
"spacegroup": 216
},
{
"id": "mp-1094483",
"created_at": "2022-09-04T14:39:35.753923Z",
"structure_string": "Mg2 Zn4\n1.0\n1.490278 -7.321953 0.000000\n1.490278 7.321953 0.000000\n0.000000 0.000000 4.669748\nMg Zn\n2 4\ndirect\n0.110203 0.889797 0.250000 Mg\n0.889797 0.110203 0.750000 Mg\n0.443334 0.556666 0.250000 Zn\n0.779339 0.220661 0.250000 Zn\n0.220661 0.779339 0.750000 Zn\n0.556666 0.443334 0.750000 Zn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 5.055191600963234,
"density_atomic": 0.05887536097217849,
"volume": 101.9102031974852,
"volume_molar": 10.228626475590966,
"formula_full": "Mg2 Zn4",
"formula_reduced": "MgZn2",
"formula_anonymous": "AB2",
"energy": -8.64373177,
"energy_per_atom": -1.4406219616666667,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.727000Z",
"spacegroup": 63
},
{
"id": "mp-1235062",
"created_at": "2022-09-04T14:39:35.060835Z",
"structure_string": "Sr2 Li1 V2 Si4 O14\n1.0\n5.154468 0.037976 -1.811782\n0.010817 7.195678 -0.113727\n0.019282 -0.128525 7.834357\nSr Li V Si O\n2 1 2 4 14\ndirect\n0.172237 0.767381 0.388169 Sr\n0.809765 0.251656 0.602977 Sr\n0.874218 0.514549 0.998568 Li\n0.920172 0.773001 0.793187 V\n0.107239 0.252999 0.238534 V\n0.400931 0.481206 0.790167 Si\n0.590352 0.531286 0.228693 Si\n0.593138 0.982442 0.216622 Si\n0.402157 0.034163 0.783994 Si\n0.621773 0.759305 0.276746 O\n0.365127 0.257358 0.727402 O\n0.496160 0.491679 0.012285 O\n0.491187 0.011484 0.001840 O\n0.649964 0.546637 0.739708 O\n0.886168 0.448335 0.309597 O\n0.392621 0.070377 0.313759 O\n0.112156 0.955628 0.686968 O\n0.003966 0.261591 0.014707 O\n0.019058 0.746471 0.038930 O\n0.884311 0.070382 0.309069 O\n0.617786 0.951973 0.700903 O\n0.122967 0.576430 0.696146 O\n0.391550 0.448852 0.322694 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
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"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-Sr-V",
"density": 3.543222479010414,
"density_atomic": 0.0791055677777166,
"volume": 290.75071004646674,
"volume_molar": 7.612790008564213,
"formula_full": "Sr2 Li1 V2 Si4 O14",
"formula_reduced": "Sr2LiV2(Si2O7)2",
"formula_anonymous": "AB2C2D4E14",
"energy": -184.21150141,
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"spacegroup": 1
},
{
"id": "mp-1220057",
"created_at": "2022-09-04T14:39:35.075399Z",
"structure_string": "Ni1 Pd1\n1.0\n4.329601 -1.348751 0.000000\n4.329601 1.348751 0.000000\n3.909440 0.000000 2.298011\nNi Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 2,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ni-Pd",
"density": 10.215736069737876,
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"volume": 26.83871717588212,
"volume_molar": 8.08132663254959,
"formula_full": "Ni1 Pd1",
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"updated_at": "2021-11-28T01:34:44.530000Z",
"spacegroup": 166
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{
"id": "mp-752402",
"created_at": "2022-09-04T14:39:35.087169Z",
"structure_string": "Ba4 Sr4 I16\n1.0\n8.410002 0.000000 0.000000\n0.000000 9.700183 0.000000\n0.000000 0.000000 14.726718\nBa Sr I\n4 4 16\ndirect\n0.000000 0.750000 0.324719 Ba\n0.000000 0.250000 0.675281 Ba\n0.500000 0.250000 0.175281 Ba\n0.500000 0.750000 0.824719 Ba\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.114631 0.047089 0.215898 I\n0.114631 0.547089 0.784102 I\n0.236992 0.250049 0.477149 I\n0.236992 0.750049 0.522851 I\n0.263008 0.750049 0.022851 I\n0.263008 0.250049 0.977149 I\n0.385369 0.047089 0.715898 I\n0.385369 0.547089 0.284102 I\n0.614631 0.952911 0.284102 I\n0.614631 0.452911 0.715898 I\n0.736992 0.749951 0.022851 I\n0.736992 0.249951 0.977149 I\n0.763008 0.749951 0.522851 I\n0.763008 0.249951 0.477149 I\n0.885369 0.452911 0.215898 I\n0.885369 0.952911 0.784102 I\n",
"nsites": 24,
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"density": 4.050169377584506,
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"volume": 1201.384424850523,
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"formula_full": "Ba4 Sr4 I16",
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"updated_at": "2021-11-28T01:34:27.927000Z",
"spacegroup": 60
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{
"id": "mp-23376",
"created_at": "2022-09-04T14:39:35.111863Z",
"structure_string": "Ga2 Se2 Br14\n1.0\n6.773282 0.000000 0.000000\n0.000000 7.006515 0.000000\n0.000000 3.723498 14.853182\nGa Se Br\n2 2 14\ndirect\n0.997872 0.337192 0.501585 Ga\n0.002128 0.337192 0.001585 Ga\n0.593352 0.051200 0.662009 Se\n0.406648 0.051200 0.162009 Se\n0.605655 0.171916 0.264188 Br\n0.394345 0.171916 0.764188 Br\n0.126149 0.017692 0.004768 Br\n0.873851 0.017692 0.504768 Br\n0.129800 0.407936 0.135739 Br\n0.870200 0.407936 0.635739 Br\n0.133136 0.559343 0.872920 Br\n0.866864 0.559343 0.372920 Br\n0.655922 0.361354 0.997111 Br\n0.344078 0.361354 0.497111 Br\n0.389538 0.798461 0.632337 Br\n0.610462 0.798461 0.132337 Br\n0.814076 0.847656 0.766214 Br\n0.185924 0.847656 0.266214 Br\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Br"
],
"chemical_system": "Br-Ga-Se",
"density": 3.3357875394945373,
"density_atomic": 0.025535936452553865,
"volume": 704.888972191964,
"volume_molar": 23.583003392842958,
"formula_full": "Ga2 Se2 Br14",
"formula_reduced": "GaSeBr7",
"formula_anonymous": "ABC7",
"energy": -52.13991303,
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"updated_at": "2021-11-28T01:34:33.155000Z",
"spacegroup": 7
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{
"id": "mp-3077",
"created_at": "2022-09-04T14:39:35.144102Z",
"structure_string": "Sm2 Al2 Ge2\n1.0\n-2.112945 2.112945 7.355866\n2.112945 -2.112945 7.355866\n2.112945 2.112945 -7.355866\nSm Al Ge\n2 2 2\ndirect\n0.334980 0.334980 0.000000 Sm\n0.084980 0.584980 0.500000 Sm\n0.919088 0.919088 0.000000 Al\n0.669088 0.169088 0.500000 Al\n0.503532 0.003532 0.500000 Ge\n0.753532 0.753532 0.000000 Ge\n",
"nsites": 6,
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"elements": [
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"volume": 131.36213113308443,
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"formula_full": "Sm2 Al2 Ge2",
"formula_reduced": "SmAlGe",
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"energy": -30.1238318,
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{
"id": "mp-573080",
"created_at": "2022-09-04T14:39:35.214292Z",
"structure_string": "As12 H36 Rh4 C12 Cl12 O12\n1.0\n9.126630 0.000000 0.000000\n0.000000 9.191889 0.000000\n0.000000 6.688174 15.796975\nAs H Rh C Cl O\n12 36 4 12 12 12\ndirect\n0.359664 0.766990 0.578182 As\n0.282003 0.121709 0.524745 As\n0.717997 0.878291 0.475255 As\n0.217997 0.121709 0.024745 As\n0.859664 0.233010 0.921818 As\n0.140336 0.766990 0.078182 As\n0.416543 0.933326 0.385120 As\n0.782003 0.878291 0.975255 As\n0.583457 0.066674 0.614880 As\n0.916543 0.066674 0.114880 As\n0.083457 0.933326 0.885120 As\n0.640336 0.233010 0.421818 As\n0.219483 0.986899 0.751323 H\n0.213572 0.486334 0.121640 H\n0.713572 0.513666 0.378360 H\n0.786428 0.513666 0.878360 H\n0.272979 0.546935 0.709388 H\n0.284901 0.777541 0.316139 H\n0.612877 0.653596 0.998618 H\n0.784901 0.222459 0.183861 H\n0.899789 0.797798 0.390413 H\n0.554245 0.126624 0.743354 H\n0.100211 0.202202 0.609587 H\n0.215099 0.777541 0.816139 H\n0.727021 0.453065 0.290612 H\n0.387123 0.346404 0.001382 H\n0.486951 0.164053 0.024574 H\n0.867159 0.392959 0.371428 H\n0.715099 0.222459 0.683861 H\n0.632841 0.392959 0.871428 H\n0.280517 0.986899 0.251323 H\n0.227021 0.546935 0.209388 H\n0.013049 0.164053 0.524574 H\n0.054245 0.873376 0.756646 H\n0.945755 0.126624 0.243354 H\n0.887123 0.653596 0.498618 H\n0.772979 0.453065 0.790612 H\n0.286428 0.486334 0.621640 H\n0.112877 0.346404 0.501382 H\n0.600211 0.797798 0.890413 H\n0.367159 0.607041 0.128572 H\n0.513049 0.835947 0.975426 H\n0.780517 0.013101 0.248677 H\n0.986951 0.835947 0.475426 H\n0.399789 0.202202 0.109587 H\n0.132841 0.607041 0.628572 H\n0.445755 0.873376 0.256646 H\n0.719483 0.013101 0.748677 H\n0.605312 0.812357 0.609616 Rh\n0.894688 0.812357 0.109616 Rh\n0.105312 0.187643 0.890384 Rh\n0.394688 0.187643 0.390384 Rh\n0.750894 0.421021 0.357849 C\n0.151566 0.887214 0.790636 C\n0.394799 0.220841 0.042492 C\n0.651566 0.112786 0.709364 C\n0.105201 0.220841 0.542492 C\n0.749106 0.421021 0.857849 C\n0.605201 0.779159 0.957508 C\n0.250894 0.578979 0.142151 C\n0.894799 0.779159 0.457508 C\n0.348434 0.887214 0.290636 C\n0.249106 0.578979 0.642151 C\n0.848434 0.112786 0.209364 C\n0.509037 0.732131 0.751453 Cl\n0.490963 0.267869 0.248547 Cl\n0.144840 0.166047 0.350289 Cl\n0.855160 0.833953 0.649711 Cl\n0.135662 0.452166 0.884625 Cl\n0.364338 0.452166 0.384625 Cl\n0.635662 0.547834 0.615375 Cl\n0.644840 0.833953 0.149711 Cl\n0.864338 0.547834 0.115375 Cl\n0.990963 0.732131 0.251453 Cl\n0.009037 0.267869 0.748547 Cl\n0.355160 0.166047 0.850289 Cl\n0.897776 0.856820 0.894453 O\n0.770983 0.083629 0.421993 O\n0.397776 0.143180 0.605547 O\n0.170792 0.774649 0.972132 O\n0.829208 0.225351 0.027868 O\n0.670792 0.225351 0.527868 O\n0.229017 0.916371 0.578007 O\n0.602224 0.856820 0.394453 O\n0.102224 0.143180 0.105547 O\n0.729017 0.083629 0.921993 O\n0.329208 0.774649 0.472132 O\n0.270983 0.916371 0.078007 O\n",
"nsites": 88,
"nelements": 6,
"elements": [
"As",
"H",
"Rh",
"C",
"Cl",
"O"
],
"chemical_system": "As-C-Cl-H-O-Rh",
"density": 2.6420348944383076,
"density_atomic": 0.06640389066013827,
"volume": 1325.2235543003462,
"volume_molar": 9.06895770734567,
"formula_full": "As12 H36 Rh4 C12 Cl12 O12",
"formula_reduced": "As3H9RhC3(ClO)3",
"formula_anonymous": "AB3C3D3E3F9",
"energy": -460.71251164,
"energy_per_atom": -5.235369450454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -445.10051164,
"band_gap": 2.2471,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014518,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.573000Z",
"spacegroup": 14
},
{
"id": "mp-753660",
"created_at": "2022-09-04T14:39:35.216307Z",
"structure_string": "Li2 V1 Cr1 P2 H2 O10\n1.0\n5.426762 -0.019400 -0.037131\n-2.093656 7.094174 -0.004046\n-0.683492 -1.955003 4.732628\nLi V Cr P H O\n2 1 1 2 2 10\ndirect\n0.397085 0.823450 0.747320 Li\n0.602915 0.176551 0.252682 Li\n0.999998 0.499998 0.999999 V\n0.999996 0.999992 0.999994 Cr\n0.358211 0.230484 0.674728 P\n0.641789 0.769516 0.325272 P\n0.060399 0.337408 0.360297 H\n0.939600 0.662593 0.639703 H\n0.050243 0.727540 0.837757 O\n0.205121 0.380184 0.724175 O\n0.344658 0.659124 0.304216 O\n0.249964 0.069015 0.366816 O\n0.337056 0.119283 0.885674 O\n0.662946 0.880719 0.114329 O\n0.750038 0.930988 0.633183 O\n0.655343 0.340879 0.695785 O\n0.794879 0.619818 0.275828 O\n0.949759 0.272460 0.162242 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.115505807216975,
"density_atomic": 0.0991018341397685,
"volume": 181.63135078422118,
"volume_molar": 6.076719782508424,
"formula_full": "Li2 V1 Cr1 P2 H2 O10",
"formula_reduced": "Li2VCrP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -134.06632756,
"energy_per_atom": -7.4481293088888885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.49732756,
"band_gap": 2.1349,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0110405,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.368000Z",
"spacegroup": 2
}
]
}