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{
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{
"id": "mp-1183705",
"created_at": "2022-09-04T14:42:03.553150Z",
"structure_string": "Cr6 Pt2\n1.0\n2.681719 -4.644873 0.000000\n2.681719 4.644873 0.000000\n0.000000 0.000000 4.122031\nCr Pt\n6 2\ndirect\n0.151223 0.302446 0.250000 Cr\n0.697554 0.848777 0.250000 Cr\n0.151223 0.848777 0.250000 Cr\n0.848777 0.697554 0.750000 Cr\n0.302446 0.151223 0.750000 Cr\n0.848777 0.151223 0.750000 Cr\n0.333333 0.666667 0.750000 Pt\n0.666667 0.333333 0.250000 Pt\n",
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{
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"structure_string": "Si29 C29\n1.0\n-1.548860 -2.682704 0.000000\n1.548860 -2.682704 0.000000\n0.000000 -1.788469 73.231696\nSi C\n29 29\ndirect\n0.000014 0.000014 0.999958 Si\n0.977017 0.977017 0.068948 Si\n0.931051 0.931051 0.206848 Si\n0.908057 0.908057 0.275829 Si\n0.862087 0.862087 0.413738 Si\n0.839086 0.839086 0.482742 Si\n0.793119 0.793119 0.620644 Si\n0.770120 0.770120 0.689641 Si\n0.724158 0.724158 0.827527 Si\n0.701158 0.701158 0.896527 Si\n0.655182 0.655182 0.034453 Si\n0.620699 0.620699 0.137904 Si\n0.586219 0.586219 0.241344 Si\n0.551736 0.551736 0.344793 Si\n0.517251 0.517251 0.448248 Si\n0.482767 0.482767 0.551698 Si\n0.448285 0.448285 0.655145 Si\n0.413803 0.413803 0.758592 Si\n0.379322 0.379322 0.862034 Si\n0.344840 0.344840 0.965480 Si\n0.298867 0.298867 0.103399 Si\n0.275866 0.275866 0.172401 Si\n0.229906 0.229906 0.310282 Si\n0.206906 0.206906 0.379283 Si\n0.160936 0.160936 0.517192 Si\n0.137937 0.137937 0.586190 Si\n0.091967 0.091967 0.724098 Si\n0.068974 0.068974 0.793078 Si\n0.023008 0.023008 0.930975 Si\n0.991384 0.991384 0.025848 C\n0.968381 0.968381 0.094856 C\n0.922414 0.922414 0.232757 C\n0.899418 0.899418 0.301747 C\n0.853451 0.853451 0.439647 C\n0.830452 0.830452 0.508644 C\n0.784486 0.784486 0.646542 C\n0.761485 0.761485 0.715546 C\n0.715518 0.715518 0.853445 C\n0.692520 0.692520 0.922441 C\n0.646525 0.646525 0.060426 C\n0.612042 0.612042 0.163873 C\n0.577559 0.577559 0.267322 C\n0.543074 0.543074 0.370777 C\n0.508594 0.508594 0.474219 C\n0.474111 0.474111 0.577666 C\n0.439627 0.439627 0.681118 C\n0.405140 0.405140 0.784579 C\n0.370661 0.370661 0.888017 C\n0.336182 0.336182 0.991454 C\n0.290231 0.290231 0.129306 C\n0.267231 0.267231 0.198307 C\n0.221263 0.221263 0.336210 C\n0.198270 0.198270 0.405191 C\n0.152302 0.152302 0.543093 C\n0.129302 0.129302 0.612095 C\n0.083332 0.083332 0.750003 C\n0.060334 0.060334 0.818998 C\n0.014372 0.014372 0.956883 C\n",
"nsites": 58,
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"elements": [
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"density": 3.172753283009782,
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"volume": 608.5748612991184,
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"formula_full": "Si29 C29",
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"spacegroup": 160
},
{
"id": "mp-1198478",
"created_at": "2022-09-04T14:41:55.510523Z",
"structure_string": "Br8 N24\n1.0\n-7.038420 7.038420 4.093646\n7.038420 -7.038420 4.093646\n7.038420 7.038420 -4.093646\nBr N\n8 24\ndirect\n0.451042 0.452170 0.768610 Br\n0.951042 0.182432 0.998873 Br\n0.932432 0.201042 0.498873 Br\n0.202170 0.701042 0.268610 Br\n0.683559 0.682432 0.231390 Br\n0.183559 0.952170 0.001127 Br\n0.702170 0.433559 0.501127 Br\n0.432432 0.933559 0.731390 Br\n0.644238 0.469869 0.792660 N\n0.144238 0.351578 0.174368 N\n0.101578 0.394238 0.674368 N\n0.219869 0.894238 0.292660 N\n0.677210 0.851578 0.207340 N\n0.177210 0.969869 0.825632 N\n0.719869 0.427210 0.325632 N\n0.601578 0.927210 0.707340 N\n0.668822 0.439267 0.895213 N\n0.168822 0.273609 0.229555 N\n0.023609 0.418822 0.729555 N\n0.189267 0.918822 0.395213 N\n0.544054 0.773609 0.104787 N\n0.044054 0.939267 0.770445 N\n0.689267 0.294054 0.270445 N\n0.523609 0.794054 0.604787 N\n0.706287 0.414186 0.986799 N\n0.206287 0.219488 0.292101 N\n0.969488 0.456287 0.792101 N\n0.164186 0.956287 0.486799 N\n0.427387 0.719488 0.013201 N\n0.927387 0.914186 0.707899 N\n0.664186 0.177387 0.207899 N\n0.469488 0.677387 0.513201 N\n",
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"elements": [
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"density": 1.9966778956030422,
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"volume": 811.1863477064139,
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"formula_full": "Br8 N24",
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"energy": -197.52854265,
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"spacegroup": 110
},
{
"id": "mp-1183235",
"created_at": "2022-09-04T14:42:03.855144Z",
"structure_string": "Ac1 Nd3\n1.0\n-2.654707 2.654707 5.311125\n2.654707 -2.654707 5.311125\n2.654707 2.654707 -5.311125\nAc Nd\n1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.750000 0.250000 0.500000 Nd\n0.250000 0.750000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n",
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"density": 7.316998961384295,
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"volume": 149.7199606058841,
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"formula_full": "Ac1 Nd3",
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"energy": -18.28049302,
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},
{
"id": "mp-1182516",
"created_at": "2022-09-04T14:42:03.758655Z",
"structure_string": "Co4 Mo6\n1.0\n4.298489 0.000000 0.000000\n0.000000 4.831381 0.000000\n0.000000 2.113821 6.691791\nCo Mo\n4 6\ndirect\n0.750000 0.123951 0.908893 Co\n0.250000 0.876049 0.091107 Co\n0.250000 0.671562 0.481909 Co\n0.750000 0.328438 0.518091 Co\n0.750000 0.724302 0.721445 Mo\n0.250000 0.275698 0.278555 Mo\n0.250000 0.065778 0.672298 Mo\n0.750000 0.934222 0.327702 Mo\n0.750000 0.576590 0.111960 Mo\n0.250000 0.423410 0.888040 Mo\n",
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"formula_full": "Co4 Mo6",
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},
{
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"created_at": "2022-09-04T14:41:59.547848Z",
"structure_string": "Nb4 S12\n1.0\n5.036274 0.000000 0.000000\n0.001584 6.814715 0.000000\n1.142114 0.006517 9.539363\nNb S\n4 12\ndirect\n0.718063 0.850702 0.640935 Nb\n0.715633 0.401963 0.649477 Nb\n0.281937 0.149298 0.359065 Nb\n0.284367 0.598037 0.350523 Nb\n0.528110 0.368268 0.174077 S\n0.759285 0.133909 0.458537 S\n0.764039 0.614686 0.439779 S\n0.235961 0.385314 0.560221 S\n0.871603 0.631226 0.829603 S\n0.240715 0.866091 0.541463 S\n0.519301 0.877386 0.199031 S\n0.480699 0.122614 0.800969 S\n0.471890 0.631732 0.825923 S\n0.128397 0.368774 0.170397 S\n0.119077 0.877148 0.198165 S\n0.880923 0.122852 0.801835 S\n",
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"elements": [
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"density": 3.836430755455264,
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"volume": 327.3983022802753,
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{
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"structure_string": "Al1 Ni1\n1.0\n2.887902 0.000000 0.000000\n0.000000 2.887902 0.000000\n0.000000 0.000000 2.887902\nAl Ni\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ni\n",
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"spacegroup": 221
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{
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"created_at": "2022-09-04T14:41:53.554802Z",
"structure_string": "K1 Mg15\n1.0\n3.294652 -5.706504 0.000000\n3.294652 5.706504 0.000000\n0.000000 0.000000 10.487463\nK Mg\n1 15\ndirect\n0.666667 0.333333 0.000000 K\n0.666667 0.333333 0.500000 Mg\n0.169994 0.339988 0.000000 Mg\n0.165214 0.330428 0.500000 Mg\n0.169994 0.830006 0.000000 Mg\n0.165214 0.834786 0.500000 Mg\n0.660012 0.830006 0.000000 Mg\n0.669572 0.834786 0.500000 Mg\n0.009722 0.504861 0.263186 Mg\n0.009722 0.504861 0.736814 Mg\n0.495139 0.504861 0.263186 Mg\n0.495139 0.504861 0.736814 Mg\n0.495139 0.990278 0.263186 Mg\n0.495139 0.990278 0.736814 Mg\n0.000000 0.000000 0.247429 Mg\n0.000000 0.000000 0.752571 Mg\n",
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"elements": [
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"density": 1.6998046401586255,
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"formula_full": "K1 Mg15",
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{
"id": "mp-1101099",
"created_at": "2022-09-04T14:42:01.706973Z",
"structure_string": "Ti4 S6\n1.0\n5.141227 2.973912 0.000000\n-5.141227 2.973912 0.000000\n0.000000 1.991198 5.718530\nTi S\n4 6\ndirect\n0.671761 0.328239 0.000000 Ti\n0.328239 0.671761 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.417867 0.083049 0.742763 S\n0.083049 0.417867 0.742763 S\n0.750442 0.750442 0.752875 S\n0.582133 0.916951 0.257237 S\n0.249558 0.249558 0.247125 S\n0.916951 0.582133 0.257237 S\n",
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"elements": [
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"volume": 174.86757700846468,
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"formula_full": "Ti4 S6",
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{
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"created_at": "2022-09-04T14:42:01.755119Z",
"structure_string": "Ho2 Zn4\n1.0\n-2.228996 3.534283 3.795748\n2.228996 -3.534283 3.795748\n2.228996 3.534283 -3.795748\nHo Zn\n2 4\ndirect\n0.722082 0.472082 0.250000 Ho\n0.277918 0.527918 0.750000 Ho\n0.706619 0.165921 0.540698 Zn\n0.293381 0.834079 0.459302 Zn\n0.125223 0.165921 0.959302 Zn\n0.874777 0.834079 0.040698 Zn\n",
"nsites": 6,
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"elements": [
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"volume": 119.61013321338449,
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"spacegroup": 74
},
{
"id": "mp-754815",
"created_at": "2022-09-04T14:41:59.594945Z",
"structure_string": "Y2 Br6\n1.0\n6.276127 3.640995 0.000000\n-6.276127 3.640995 0.000000\n0.000000 2.497053 6.858810\nY Br\n2 6\ndirect\n0.833218 0.166782 0.000000 Y\n0.166782 0.833218 0.000000 Y\n0.941390 0.579984 0.767641 Br\n0.579984 0.941390 0.767641 Br\n0.789281 0.789281 0.239245 Br\n0.210719 0.210719 0.760755 Br\n0.420016 0.058610 0.232359 Br\n0.058610 0.420016 0.232359 Br\n",
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"formula_full": "Y2 Br6",
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{
"id": "mp-568289",
"created_at": "2022-09-04T14:41:58.472099Z",
"structure_string": "Cd3 I6\n1.0\n22.064213 -2.166126 0.000000\n22.064213 2.166126 0.000000\n21.851556 0.000000 3.745808\nCd I\n3 6\ndirect\n0.555550 0.555550 0.555550 Cd\n0.000000 0.000000 0.000000 Cd\n0.444450 0.444450 0.444450 Cd\n0.640518 0.640518 0.640518 I\n0.359482 0.359482 0.359482 I\n0.862734 0.862734 0.862734 I\n0.137266 0.137266 0.137266 I\n0.751638 0.751638 0.751638 I\n0.248362 0.248362 0.248362 I\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.095240339219526,
"density_atomic": 0.025135923406639695,
"volume": 358.053287098362,
"volume_molar": 23.95830327207809,
"formula_full": "Cd3 I6",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -19.389570570000004,
"energy_per_atom": -2.15439673,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.11557057,
"band_gap": 2.3663,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001935,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.475000Z",
"spacegroup": 166
}
]
}