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{
"id": "mp-864921",
"created_at": "2022-09-04T14:44:59.467192Z",
"structure_string": "Mg1 Zr1 Ir2\n1.0\n0.000000 3.218884 3.218884\n3.218884 0.000000 3.218884\n3.218884 3.218884 0.000000\nMg Zr Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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{
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{
"id": "mp-1183518",
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"structure_string": "Ca6 W2\n1.0\n3.540651 -6.132588 0.000000\n3.540651 6.132588 0.000000\n0.000000 0.000000 5.422913\nCa W\n6 2\ndirect\n0.179338 0.358677 0.250000 Ca\n0.641323 0.820662 0.250000 Ca\n0.179338 0.820662 0.250000 Ca\n0.820662 0.641323 0.750000 Ca\n0.358677 0.179338 0.750000 Ca\n0.820662 0.179338 0.750000 Ca\n0.333333 0.666667 0.750000 W\n0.666667 0.333333 0.250000 W\n",
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"elements": [
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"density": 4.28813883619456,
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"volume": 235.49925756854344,
"volume_molar": 17.7276209744158,
"formula_full": "Ca6 W2",
"formula_reduced": "Ca3W",
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"updated_at": "2021-11-28T01:34:38.572000Z",
"spacegroup": 194
},
{
"id": "mp-1079448",
"created_at": "2022-09-04T14:45:13.869958Z",
"structure_string": "Pr3 Cd3 Ga3\n1.0\n3.765723 -6.522424 0.000000\n3.765723 6.522424 0.000000\n0.000000 0.000000 4.510262\nPr Cd Ga\n3 3 3\ndirect\n0.420203 0.420203 0.500000 Pr\n0.579797 0.000000 0.500000 Pr\n0.000000 0.579797 0.500000 Pr\n0.753549 0.753549 0.000000 Cd\n0.246451 0.000000 0.000000 Cd\n0.000000 0.246451 0.000000 Cd\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666667 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n",
"nsites": 9,
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"density": 7.263395747689987,
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"volume": 221.55888179486507,
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"formula_full": "Pr3 Cd3 Ga3",
"formula_reduced": "PrCdGa",
"formula_anonymous": "ABC",
"energy": -30.83180404,
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"updated_at": "2021-11-28T01:36:51.554000Z",
"spacegroup": 189
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{
"id": "mp-984703",
"created_at": "2022-09-04T14:42:54.208618Z",
"structure_string": "Ce1 Ge5\n1.0\n-2.001629 3.086008 4.930649\n2.001629 -3.086008 4.930649\n2.001629 3.086008 -4.930649\nCe Ge\n1 5\ndirect\n0.000000 0.000000 0.000000 Ce\n0.121818 0.330738 0.791080 Ge\n0.539658 0.330738 0.208920 Ge\n0.460342 0.669262 0.791080 Ge\n0.878182 0.669262 0.208920 Ge\n0.500000 0.000000 0.500000 Ge\n",
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"density": 6.860331836203613,
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"volume": 121.82732567457688,
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"formula_full": "Ce1 Ge5",
"formula_reduced": "CeGe5",
"formula_anonymous": "AB5",
"energy": -30.83064559,
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"updated_at": "2021-11-28T01:35:58.363000Z",
"spacegroup": 71
},
{
"id": "mp-1028156",
"created_at": "2022-09-04T14:40:14.344317Z",
"structure_string": "Ca1 Y1 Mg14\n1.0\n6.616027 0.000000 -0.000000\n-3.308013 5.729646 0.000000\n-0.000000 0.000000 10.453520\nCa Y Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 Ca\n0.166667 0.333333 0.625000 Y\n0.171252 0.835626 0.125000 Mg\n0.173157 0.836578 0.625000 Mg\n0.664374 0.328748 0.125000 Mg\n0.663422 0.326843 0.625000 Mg\n0.664374 0.835626 0.125000 Mg\n0.663422 0.836578 0.625000 Mg\n0.336566 0.163434 0.376442 Mg\n0.336566 0.163434 0.873558 Mg\n0.336566 0.673133 0.376442 Mg\n0.336566 0.673133 0.873558 Mg\n0.826867 0.163434 0.376442 Mg\n0.826867 0.163434 0.873558 Mg\n0.833333 0.666667 0.375012 Mg\n0.833333 0.666667 0.874988 Mg\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ca-Mg-Y",
"density": 1.9663885113674886,
"density_atomic": 0.040376843905341804,
"volume": 396.26673242489915,
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"formula_full": "Ca1 Y1 Mg14",
"formula_reduced": "CaYMg14",
"formula_anonymous": "ABC14",
"energy": -30.82856183,
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"updated_at": "2021-11-28T01:34:54.857000Z",
"spacegroup": 187
},
{
"id": "mp-2786",
"created_at": "2022-09-04T14:41:49.767710Z",
"structure_string": "Ca10 Zn6\n1.0\n-3.947619 3.947619 7.646636\n3.947619 -3.947619 7.646636\n3.947619 3.947619 -7.646636\nCa Zn\n10 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.817537 0.317537 0.840888 Ca\n0.317537 0.476650 0.500000 Ca\n0.976650 0.817537 0.500000 Ca\n0.682463 0.523350 0.500000 Ca\n0.023350 0.182463 0.500000 Ca\n0.523350 0.023350 0.840888 Ca\n0.182463 0.682463 0.159112 Ca\n0.476650 0.976650 0.159112 Ca\n0.250000 0.250000 0.000000 Zn\n0.750000 0.750000 0.000000 Zn\n0.882694 0.382694 0.265389 Zn\n0.382694 0.117306 0.500000 Zn\n0.617306 0.882694 0.500000 Zn\n0.117306 0.617306 0.734611 Zn\n",
"nsites": 16,
"nelements": 2,
"elements": [
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"chemical_system": "Ca-Zn",
"density": 2.7634368767365305,
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"volume": 476.6513963260567,
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"formula_full": "Ca10 Zn6",
"formula_reduced": "Ca5Zn3",
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"updated_at": "2021-11-28T01:35:29.458000Z",
"spacegroup": 140
},
{
"id": "mp-1224888",
"created_at": "2022-09-04T14:45:30.717004Z",
"structure_string": "Ga4 Bi3 N1\n1.0\n-2.961344 -2.961344 0.000000\n-3.099106 3.099106 -5.931547\n3.099106 -3.099106 -5.931547\nGa Bi N\n4 3 1\ndirect\n0.500000 0.364874 0.364874 Ga\n0.000000 0.285004 0.917325 Ga\n0.000000 0.917325 0.285004 Ga\n0.500000 0.924020 0.924020 Ga\n0.500000 0.983223 0.505786 Bi\n0.500000 0.505786 0.983223 Bi\n0.000000 0.516829 0.516829 Bi\n0.000000 0.002940 0.002940 N\n",
"nsites": 8,
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"elements": [
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"N"
],
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"density": 7.014683553670442,
"density_atomic": 0.036739795054907994,
"volume": 217.74754018208102,
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"formula_full": "Ga4 Bi3 N1",
"formula_reduced": "Ga4Bi3N",
"formula_anonymous": "AB3C4",
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"updated_at": "2021-11-28T01:36:59.337000Z",
"spacegroup": 38
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{
"id": "mp-675577",
"created_at": "2022-09-04T14:39:38.629029Z",
"structure_string": "Mn1 In2 Te4\n1.0\n-3.157014 3.157014 6.280465\n3.157014 -3.157014 6.280465\n3.157014 3.157014 -6.280465\nMn In Te\n1 2 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.654775 0.654775 0.530712 Te\n0.875938 0.345225 0.000000 Te\n0.124062 0.124062 0.469288 Te\n0.345225 0.875938 0.000000 Te\n",
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"formula_full": "Mn1 In2 Te4",
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"formula_anonymous": "AB2C4",
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{
"id": "mp-1226801",
"created_at": "2022-09-04T14:41:33.747213Z",
"structure_string": "Ce2 Si3\n1.0\n-1.948887 2.080572 6.974685\n1.948887 -2.080572 6.974685\n1.948887 2.080572 -6.974685\nCe Si\n2 3\ndirect\n0.627978 0.127978 0.500000 Ce\n0.875176 0.875176 0.000000 Ce\n0.462947 0.462947 0.000000 Si\n0.201968 0.701968 0.500000 Si\n0.295930 0.295930 0.000000 Si\n",
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{
"id": "mp-999002",
"created_at": "2022-09-04T14:43:49.639385Z",
"structure_string": "Ti1 Fe2 As1\n1.0\n0.000000 2.895999 2.895999\n2.895999 0.000000 2.895999\n2.895999 2.895999 0.000000\nTi Fe As\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.500000 0.500000 0.500000 As\n",
"nsites": 4,
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"formula_full": "Ti1 Fe2 As1",
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"formula_anonymous": "ABC2",
"energy": -30.82396888,
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"updated_at": "2021-11-28T01:36:22.459000Z",
"spacegroup": 225
},
{
"id": "mp-1017201",
"created_at": "2022-09-04T14:41:16.171713Z",
"structure_string": "Mg12 Cd2 Sb2\n1.0\n5.359420 0.000000 0.000000\n0.000000 6.202689 0.000000\n0.000000 0.000000 11.077013\nMg Cd Sb\n12 2 2\ndirect\n0.000000 0.253282 0.088738 Mg\n0.000000 0.746718 0.088738 Mg\n0.000000 0.000000 0.332145 Mg\n0.500000 0.747612 0.409494 Mg\n0.500000 0.252388 0.409494 Mg\n0.500000 0.000000 0.166460 Mg\n0.000000 0.753282 0.588738 Mg\n0.000000 0.246718 0.588738 Mg\n0.000000 0.500000 0.832145 Mg\n0.500000 0.247612 0.909494 Mg\n0.500000 0.752388 0.909494 Mg\n0.500000 0.500000 0.666460 Mg\n0.000000 0.500000 0.353492 Cd\n0.000000 0.000000 0.853492 Cd\n0.500000 0.500000 0.151440 Sb\n0.500000 0.000000 0.651440 Sb\n",
"nsites": 16,
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"density": 3.4272309273269026,
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"volume": 368.2310992327706,
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"formula_full": "Mg12 Cd2 Sb2",
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"energy": -30.82300065,
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]
}