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{
"id": "mp-1096273",
"created_at": "2022-09-04T14:45:21.679525Z",
"structure_string": "Mn2 Cr1 Fe1\n1.0\n-4.761419 5.151687 6.793831\n4.761419 -5.151687 6.793831\n4.761419 5.151687 -6.793831\nMn Cr Fe\n2 1 1\ndirect\n0.271537 0.000000 0.271537 Mn\n0.728463 0.000000 0.728463 Mn\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Fe\n",
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"elements": [
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"chemical_system": "Cr-Fe-Mn",
"density": 0.5423519646607768,
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"volume": 666.5927718939831,
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"formula_full": "Mn2 Cr1 Fe1",
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{
"id": "mp-1096468",
"created_at": "2022-09-04T14:42:20.324862Z",
"structure_string": "Li1 Zn2 Cu1\n1.0\n-4.662553 5.057437 6.532385\n4.662553 -5.057437 6.532385\n4.662553 5.057437 -6.532385\nLi Zn Cu\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.741262 0.000000 0.741262 Zn\n0.258738 0.000000 0.258738 Zn\n0.500000 0.000000 0.500000 Cu\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Cu-Li-Zn",
"density": 0.5425223473906745,
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"volume": 616.1493962592459,
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"formula_full": "Li1 Zn2 Cu1",
"formula_reduced": "LiZn2Cu",
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"updated_at": "2021-11-28T01:35:49.350000Z",
"spacegroup": 71
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{
"id": "mp-1096582",
"created_at": "2022-09-04T14:47:08.380314Z",
"structure_string": "Sc2 Cu1 Hg1\n1.0\n-5.437066 5.931803 8.390638\n5.437066 -5.931803 8.390638\n5.437066 5.931803 -8.390638\nSc Cu Hg\n2 1 1\ndirect\n0.000000 0.231749 0.231749 Sc\n0.000000 0.768251 0.768251 Sc\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cu-Hg-Sc",
"density": 0.543131169292508,
"density_atomic": 0.0036953339430813126,
"volume": 1082.4461500939872,
"volume_molar": 162.96607702465195,
"formula_full": "Sc2 Cu1 Hg1",
"formula_reduced": "Sc2CuHg",
"formula_anonymous": "ABC2",
"energy": -9.18390953,
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"energy_above_hull": null,
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"energy_uncorrected": -9.18390953,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.588000Z",
"spacegroup": 71
},
{
"id": "mp-1097265",
"created_at": "2022-09-04T14:48:21.303131Z",
"structure_string": "Y2 Zn1 Os1\n1.0\n-5.686439 6.336626 9.193440\n5.686439 -6.336626 9.193440\n5.686439 6.336626 -9.193440\nY Zn Os\n2 1 1\ndirect\n0.000000 0.289611 0.289611 Y\n0.000000 0.710389 0.710389 Y\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Zn",
"Os"
],
"chemical_system": "Os-Y-Zn",
"density": 0.5431906791198091,
"density_atomic": 0.0030187246026456343,
"volume": 1325.0629078566385,
"volume_molar": 199.4928836741897,
"formula_full": "Y2 Zn1 Os1",
"formula_reduced": "Y2ZnOs",
"formula_anonymous": "ABC2",
"energy": -15.68445529,
"energy_per_atom": -3.9211138225,
"energy_above_hull": null,
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"energy_uncorrected": -15.68445529,
"band_gap": 0.1277999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:48.044000Z",
"spacegroup": 71
},
{
"id": "mp-1097359",
"created_at": "2022-09-04T14:46:10.959591Z",
"structure_string": "Ba1 Ca1 Hg2\n1.0\n-6.723908 6.898591 9.529650\n6.723908 -6.898591 9.529650\n6.723908 6.898591 -9.529650\nBa Ca Hg\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ca\n0.238050 0.000000 0.238050 Hg\n0.761950 0.000000 0.761950 Hg\n",
"nsites": 4,
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"elements": [
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"Hg"
],
"chemical_system": "Ba-Ca-Hg",
"density": 0.5433718880158018,
"density_atomic": 0.002262251524522025,
"volume": 1768.1499853758,
"volume_molar": 266.2012024181252,
"formula_full": "Ba1 Ca1 Hg2",
"formula_reduced": "BaCaHg2",
"formula_anonymous": "ABC2",
"energy": -1.30704917,
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"energy_above_hull": null,
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"energy_uncorrected": -1.30704917,
"band_gap": 0.1807,
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"total_magnetization": 0.0014464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.776000Z",
"spacegroup": 71
},
{
"id": "mp-1097551",
"created_at": "2022-09-04T14:46:22.715328Z",
"structure_string": "La2 Be1 Ge1\n1.0\n-5.406773 5.990641 8.477865\n5.406773 -5.990641 8.477865\n5.406773 5.990641 -8.477865\nLa Be Ge\n2 1 1\ndirect\n0.000000 0.249432 0.249432 La\n0.000000 0.750568 0.750568 La\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Ge\n",
"nsites": 4,
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"elements": [
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"Be",
"Ge"
],
"chemical_system": "Be-Ge-La",
"density": 0.5434323907275538,
"density_atomic": 0.003641682444003919,
"volume": 1098.3934106023044,
"volume_molar": 165.36699321258882,
"formula_full": "La2 Be1 Ge1",
"formula_reduced": "La2BeGe",
"formula_anonymous": "ABC2",
"energy": -9.93147457,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.93147457,
"band_gap": 0.0177,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9998858,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.782000Z",
"spacegroup": 71
},
{
"id": "mp-1096456",
"created_at": "2022-09-04T14:39:42.187991Z",
"structure_string": "Sc1 Zn2 Cu1\n1.0\n-4.980760 5.254752 6.981702\n4.980760 -5.254752 6.981702\n4.980760 5.254752 -6.981702\nSc Zn Cu\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.729664 0.000000 0.729664 Zn\n0.270336 0.000000 0.270336 Zn\n0.500000 0.000000 0.500000 Cu\n",
"nsites": 4,
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"elements": [
"Sc",
"Zn",
"Cu"
],
"chemical_system": "Cu-Sc-Zn",
"density": 0.5436993239634229,
"density_atomic": 0.005472564039980224,
"volume": 730.9188107763933,
"volume_molar": 110.04239906568114,
"formula_full": "Sc1 Zn2 Cu1",
"formula_reduced": "ScZn2Cu",
"formula_anonymous": "ABC2",
"energy": -6.35399397,
"energy_per_atom": -1.5884984925,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -6.35399397,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.9999967,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.087000Z",
"spacegroup": 71
},
{
"id": "mp-1097608",
"created_at": "2022-09-04T14:47:20.093162Z",
"structure_string": "Ti2 Mn1 Tc1\n1.0\n-4.732862 5.088266 7.883740\n4.732862 -5.088266 7.883740\n4.732862 5.088266 -7.883740\nTi Mn Tc\n2 1 1\ndirect\n0.707291 0.000000 0.707291 Ti\n0.292709 0.000000 0.292709 Ti\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Tc\n",
"nsites": 4,
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"elements": [
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"Mn",
"Tc"
],
"chemical_system": "Mn-Tc-Ti",
"density": 0.5437385571140552,
"density_atomic": 0.005267130253763308,
"volume": 759.4268239601713,
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"formula_full": "Ti2 Mn1 Tc1",
"formula_reduced": "Ti2MnTc",
"formula_anonymous": "ABC2",
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"energy_uncorrected": -22.03575965,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.813000Z",
"spacegroup": 71
},
{
"id": "mp-1093642",
"created_at": "2022-09-04T14:43:03.950329Z",
"structure_string": "Li1 Sc1 Rh2\n1.0\n-4.738735 5.419596 7.659554\n4.738735 -5.419596 7.659554\n4.738735 5.419596 -7.659554\nLi Sc Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Sc\n0.000000 0.269074 0.269074 Rh\n0.000000 0.730926 0.730926 Rh\n",
"nsites": 4,
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"elements": [
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"Sc",
"Rh"
],
"chemical_system": "Li-Rh-Sc",
"density": 0.5438561447513129,
"density_atomic": 0.005083550959064344,
"volume": 786.8515595122947,
"volume_molar": 118.4632712152139,
"formula_full": "Li1 Sc1 Rh2",
"formula_reduced": "LiScRh2",
"formula_anonymous": "ABC2",
"energy": -15.69222912,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:00.237000Z",
"spacegroup": 71
},
{
"id": "mp-1095980",
"created_at": "2022-09-04T14:40:41.770689Z",
"structure_string": "Ba1 Ca1 Tl2\n1.0\n-6.102037 7.202599 10.178816\n6.102037 -7.202599 10.178816\n6.102037 7.202599 -10.178816\nBa Ca Tl\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 0.243561 0.243561 Tl\n0.000000 0.756439 0.756439 Tl\n",
"nsites": 4,
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"elements": [
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"density": 0.5439419355610746,
"density_atomic": 0.002235314643253034,
"volume": 1789.4572525051035,
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"formula_full": "Ba1 Ca1 Tl2",
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"updated_at": "2021-11-28T01:35:06.581000Z",
"spacegroup": 71
},
{
"id": "mp-1093884",
"created_at": "2022-09-04T14:45:54.244004Z",
"structure_string": "Sc1 Al1 Ru2\n1.0\n-4.666207 5.723301 7.830415\n4.666207 -5.723301 7.830415\n4.666207 5.723301 -7.830415\nSc Al Ru\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Al\n0.000000 0.258113 0.258113 Ru\n0.000000 0.741887 0.741887 Ru\n",
"nsites": 4,
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"elements": [
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"density": 0.5440853655386373,
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"volume": 836.4796093070295,
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"formula_full": "Sc1 Al1 Ru2",
"formula_reduced": "ScAlRu2",
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"energy": -17.93183485,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:12.846000Z",
"spacegroup": 71
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{
"id": "mp-1096601",
"created_at": "2022-09-04T14:42:27.847369Z",
"structure_string": "Li1 P1 Ru2\n1.0\n-4.889685 5.187066 7.219793\n4.889685 -5.187066 7.219793\n4.889685 5.187066 -7.219793\nLi P Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 P\n0.000000 0.291254 0.291254 Ru\n0.000000 0.708746 0.708746 Ru\n",
"nsites": 4,
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"elements": [
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"density": 0.5442169067178017,
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"volume": 732.4658706920065,
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"formula_full": "Li1 P1 Ru2",
"formula_reduced": "LiPRu2",
"formula_anonymous": "ABC2",
"energy": -15.9431659,
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"band_gap": 0.4037000000000001,
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"updated_at": "2021-11-28T01:35:47.812000Z",
"spacegroup": 71
}
]
}