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{
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"results": [
{
"id": "mp-1684",
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"structure_string": "Zn1 Au1\n1.0\n3.194297 0.000000 0.000000\n0.000000 3.194297 0.000000\n0.000000 0.000000 3.194297\nZn Au\n1 1\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Au\n",
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{
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"structure_string": "Zn4 Au12\n1.0\n2.899827 -8.361552 0.000000\n2.899827 8.361552 0.000000\n0.000000 0.000000 5.711258\nZn Au\n4 12\ndirect\n0.636169 0.363831 0.000000 Zn\n0.363831 0.636169 0.000000 Zn\n0.136169 0.863831 0.500000 Zn\n0.863831 0.136169 0.500000 Zn\n0.682679 0.682679 0.181478 Au\n0.182679 0.182679 0.318522 Au\n0.817321 0.817321 0.681478 Au\n0.380802 0.619198 0.500000 Au\n0.997890 0.497890 0.750000 Au\n0.880802 0.119198 0.000000 Au\n0.002110 0.502110 0.250000 Au\n0.317321 0.317321 0.818522 Au\n0.619198 0.380802 0.500000 Au\n0.119198 0.880802 0.000000 Au\n0.502110 0.002110 0.250000 Au\n0.497890 0.997890 0.750000 Au\n",
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"formula_full": "Zn4 Au12",
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"spacegroup": 64
},
{
"id": "mp-971853",
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"structure_string": "Zn3 B1\n1.0\n3.700246 0.000000 0.000000\n0.000000 3.700246 0.000000\n0.000000 0.000000 3.700246\nZn B\n3 1\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 B\n",
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"elements": [
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"density": 6.7858986296093375,
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"volume": 50.66310389174249,
"volume_molar": 7.627508574364428,
"formula_full": "Zn3 B1",
"formula_reduced": "Zn3B",
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"energy": -7.97719113,
"energy_per_atom": -1.9942977825,
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"updated_at": "2021-11-28T01:34:31.784000Z",
"spacegroup": 221
},
{
"id": "mp-971859",
"created_at": "2022-09-04T14:43:37.147383Z",
"structure_string": "Zn3 B1\n1.0\n-1.859012 1.859012 3.707330\n1.859012 -1.859012 3.707330\n1.859012 1.859012 -3.707330\nZn B\n3 1\ndirect\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 B\n",
"nsites": 4,
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"elements": [
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"density": 6.70831639834518,
"density_atomic": 0.07805026251685533,
"volume": 51.24902685799655,
"volume_molar": 7.715721338796893,
"formula_full": "Zn3 B1",
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"energy": -7.99204055,
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"updated_at": "2021-11-28T01:36:17.673000Z",
"spacegroup": 139
},
{
"id": "mp-1100776",
"created_at": "2022-09-04T14:47:19.541158Z",
"structure_string": "Zn1 Bi3\n1.0\n4.873164 0.000000 0.000000\n0.000000 4.873164 0.000000\n0.000000 0.000000 4.873164\nZn Bi\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n",
"nsites": 4,
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"elements": [
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"volume": 115.72657010566505,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.780000Z",
"spacegroup": 221
},
{
"id": "mp-1006226",
"created_at": "2022-09-04T14:40:39.664286Z",
"structure_string": "Zn8 Bi8\n1.0\n6.586263 0.000000 0.000000\n0.000000 8.135980 0.000000\n0.000000 0.000000 8.468178\nZn Bi\n8 8\ndirect\n0.459278 0.104811 0.875151 Zn\n0.959278 0.395189 0.124849 Zn\n0.540722 0.604811 0.624849 Zn\n0.040722 0.895189 0.375151 Zn\n0.540722 0.895189 0.124849 Zn\n0.040722 0.604811 0.875151 Zn\n0.459278 0.395189 0.375151 Zn\n0.959278 0.104811 0.624849 Zn\n0.145635 0.086516 0.112711 Bi\n0.645635 0.413484 0.887289 Bi\n0.854365 0.586516 0.387289 Bi\n0.354365 0.913484 0.612711 Bi\n0.854365 0.913484 0.887289 Bi\n0.354365 0.586516 0.112711 Bi\n0.145635 0.413484 0.612711 Bi\n0.645635 0.086516 0.387289 Bi\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zn",
"Bi"
],
"chemical_system": "Bi-Zn",
"density": 8.03281000717056,
"density_atomic": 0.03525989894524715,
"volume": 453.7732800892419,
"volume_molar": 17.079291036402,
"formula_full": "Zn8 Bi8",
"formula_reduced": "ZnBi",
"formula_anonymous": "AB",
"energy": -39.49173302,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.224000Z",
"spacegroup": 61
},
{
"id": "mp-1064405",
"created_at": "2022-09-04T14:48:27.698089Z",
"structure_string": "Zn2 Bi2\n1.0\n2.353272 -4.075987 0.000000\n2.353272 4.075987 0.000000\n0.000000 0.000000 6.355445\nZn Bi\n2 2\ndirect\n0.333333 0.666667 0.537404 Zn\n0.666667 0.333333 0.037404 Zn\n0.333333 0.666667 0.080596 Bi\n0.666667 0.333333 0.580596 Bi\n",
"nsites": 4,
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],
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"density": 7.474214289757465,
"density_atomic": 0.03280795142879254,
"volume": 121.92166306639815,
"volume_molar": 18.355735416978575,
"formula_full": "Zn2 Bi2",
"formula_reduced": "ZnBi",
"formula_anonymous": "AB",
"energy": -9.34184591,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:25.123000Z",
"spacegroup": 186
},
{
"id": "mp-971718",
"created_at": "2022-09-04T14:43:08.067070Z",
"structure_string": "Zn1 Bi3\n1.0\n-2.522668 2.522668 4.562909\n2.522668 -2.522668 4.562909\n2.522668 2.522668 -4.562909\nZn Bi\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500000 Bi\n0.250000 0.750000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n",
"nsites": 4,
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"density": 9.89812477416886,
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"volume": 116.15074381246734,
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"formula_full": "Zn1 Bi3",
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"energy": -12.21952285,
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"updated_at": "2021-11-28T01:36:00.402000Z",
"spacegroup": 139
},
{
"id": "mp-1178766",
"created_at": "2022-09-04T14:41:32.551525Z",
"structure_string": "Zn1 Br2\n1.0\n-2.005502 7.928839 19.957095\n-2.606758 3.835791 7.258403\n0.077720 -5.788459 -9.346824\nZn Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.475010 0.841583 0.000000 Br\n0.524990 0.158417 0.000000 Br\n",
"nsites": 3,
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"elements": [
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],
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"density": 3.9737186592942937,
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"volume": 94.11376572614952,
"volume_molar": 18.8922114885512,
"formula_full": "Zn1 Br2",
"formula_reduced": "ZnBr2",
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"energy": -8.00725896,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:28.644000Z",
"spacegroup": 12
},
{
"id": "mp-1206305",
"created_at": "2022-09-04T14:43:02.086178Z",
"structure_string": "Zn1 Br6\n1.0\n5.360610 -8.077178 0.000000\n5.360610 8.077178 0.000000\n0.000000 0.000000 47.410312\nZn Br\n1 6\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.249992 Br\n0.000000 0.000000 0.750008 Br\n0.257582 0.013876 0.000000 Br\n0.742418 0.986124 0.000000 Br\n0.013876 0.257582 0.000000 Br\n0.986124 0.742418 0.000000 Br\n",
"nsites": 7,
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"density": 0.22036155433919802,
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"volume": 4105.600380183679,
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"formula_full": "Zn1 Br6",
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"energy": -12.22040737,
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"updated_at": "2021-11-28T01:36:01.932000Z",
"spacegroup": 65
},
{
"id": "mp-647579",
"created_at": "2022-09-04T14:40:39.022641Z",
"structure_string": "Zn16 Br32\n1.0\n-5.915651 5.915651 11.166955\n5.915651 -5.915651 11.166955\n5.915651 5.915651 -11.166955\nZn Br\n16 32\ndirect\n0.952667 0.936986 0.765732 Zn\n0.436935 0.921254 0.734268 Zn\n0.671254 0.436986 0.984319 Zn\n0.936935 0.202667 0.515681 Zn\n0.297333 0.563065 0.484319 Zn\n0.313065 0.328746 0.765732 Zn\n0.078746 0.813014 0.515681 Zn\n0.563014 0.547333 0.234268 Zn\n0.171254 0.186935 0.234268 Zn\n0.186986 0.702667 0.265732 Zn\n0.797333 0.313014 0.734268 Zn\n0.063014 0.828746 0.015681 Zn\n0.813065 0.047333 0.984319 Zn\n0.578746 0.063065 0.265732 Zn\n0.686986 0.421254 0.484319 Zn\n0.452667 0.686935 0.015681 Zn\n0.849947 0.375000 0.974947 Br\n0.259694 0.515114 0.773275 Br\n0.736419 0.491839 0.726725 Br\n0.626993 0.626993 0.000000 Br\n0.741839 0.486419 0.226725 Br\n0.490306 0.734886 0.726725 Br\n0.513581 0.740306 0.255420 Br\n0.126993 0.126993 0.000000 Br\n0.013581 0.758161 0.773275 Br\n0.265114 0.991839 0.755420 Br\n0.123007 0.623007 0.500000 Br\n0.125000 0.650053 0.025053 Br\n0.759694 0.986419 0.744580 Br\n0.349947 0.375000 0.474947 Br\n0.623007 0.123007 0.500000 Br\n0.625000 0.099947 0.974947 Br\n0.625000 0.599947 0.474947 Br\n0.900053 0.875000 0.525053 Br\n0.484886 0.258161 0.744580 Br\n0.241839 0.015114 0.255420 Br\n0.376993 0.876993 0.500000 Br\n0.765114 0.009694 0.273275 Br\n0.990306 0.263581 0.755420 Br\n0.508161 0.234886 0.244580 Br\n0.876993 0.376993 0.500000 Br\n0.236419 0.509694 0.244580 Br\n0.400053 0.875000 0.025053 Br\n0.873007 0.873007 0.000000 Br\n0.008161 0.763581 0.273275 Br\n0.125000 0.150053 0.525053 Br\n0.373007 0.373007 0.000000 Br\n0.984886 0.240306 0.226725 Br\n",
"nsites": 48,
"nelements": 2,
"elements": [
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"Br"
],
"chemical_system": "Br-Zn",
"density": 3.8279865490108747,
"density_atomic": 0.030707282976191814,
"volume": 1563.1470891519675,
"volume_molar": 19.61144124886962,
"formula_full": "Zn16 Br32",
"formula_reduced": "ZnBr2",
"formula_anonymous": "AB2",
"energy": -133.38583517,
"energy_per_atom": -2.778871566041667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:05.276000Z",
"spacegroup": 142
},
{
"id": "mp-569960",
"created_at": "2022-09-04T14:42:13.718490Z",
"structure_string": "Zn1 Br2\n1.0\n7.433800 -1.904294 0.000000\n7.433800 1.904294 0.000000\n6.945983 0.000000 3.262062\nZn Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.733678 0.733678 0.733678 Br\n0.266322 0.266322 0.266322 Br\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Br-Zn",
"density": 4.04933015983593,
"density_atomic": 0.032482853711761225,
"volume": 92.3564175309442,
"volume_molar": 18.53944488202259,
"formula_full": "Zn1 Br2",
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"energy": -8.08003474,
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"updated_at": "2021-11-28T01:35:38.663000Z",
"spacegroup": 166
}
]
}