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{
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{
"id": "mp-27734",
"created_at": "2022-09-04T14:48:24.975850Z",
"structure_string": "Cr2 Br6\n1.0\n7.077419 -3.223032 0.000000\n7.077419 3.223032 0.000000\n5.609662 0.000000 5.386046\nCr Br\n2 6\ndirect\n0.666572 0.666572 0.666572 Cr\n0.333428 0.333428 0.333428 Cr\n0.930112 0.571297 0.288234 Br\n0.571297 0.288234 0.930112 Br\n0.288234 0.930112 0.571297 Br\n0.428703 0.711766 0.069888 Br\n0.711766 0.069888 0.428703 Br\n0.069888 0.428703 0.711766 Br\n",
"nsites": 8,
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"elements": [
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],
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"volume": 245.71947512281108,
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"formula_full": "Cr2 Br6",
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{
"id": "mp-1183765",
"created_at": "2022-09-04T14:42:01.239121Z",
"structure_string": "Cr2 Br4\n1.0\n6.741987 0.000000 0.000000\n0.000000 6.741987 0.000000\n0.000000 0.000000 3.748061\nCr Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.318019 0.318019 0.000000 Br\n0.681981 0.681981 0.000000 Br\n0.181981 0.818019 0.500000 Br\n0.818019 0.181981 0.500000 Br\n",
"nsites": 6,
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"elements": [
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"formula_full": "Cr2 Br4",
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"energy_uncorrected": -29.69714825,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:39.045000Z",
"spacegroup": 136
},
{
"id": "mp-27842",
"created_at": "2022-09-04T14:47:30.615516Z",
"structure_string": "Cr2 Br2 O2\n1.0\n3.352684 0.000000 0.000000\n0.000000 3.948756 0.000000\n0.000000 0.000000 8.869270\nCr Br O\n2 2 2\ndirect\n0.250003 0.249999 0.094532 Cr\n0.750000 0.750000 0.905467 Cr\n0.250001 0.749999 0.694310 Br\n0.750001 0.250000 0.305691 Br\n0.750001 0.250000 0.954321 O\n0.250001 0.749999 0.045678 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Br",
"O"
],
"chemical_system": "Br-Cr-O",
"density": 4.183165068558561,
"density_atomic": 0.05109877086916531,
"volume": 117.41965409231787,
"volume_molar": 11.785294748907473,
"formula_full": "Cr2 Br2 O2",
"formula_reduced": "CrBrO",
"formula_anonymous": "ABC",
"energy": -43.38414955,
"energy_per_atom": -7.230691591666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -36.94414955,
"band_gap": 1.1037,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.581000Z",
"spacegroup": 59
},
{
"id": "mp-1226374",
"created_at": "2022-09-04T14:46:23.795016Z",
"structure_string": "Cr2 Bi2 W2 O12\n1.0\n-3.577021 3.645312 5.088140\n3.577021 -3.645312 5.088140\n3.577021 3.645312 -5.088140\nCr Bi W O\n2 2 2 12\ndirect\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.074821 0.824821 0.250000 O\n0.686641 0.436641 0.250000 O\n0.056041 0.819433 0.633420 O\n0.686013 0.422621 0.866580 O\n0.686013 0.819433 0.263392 O\n0.056041 0.422621 0.236608 O\n0.925179 0.175179 0.750000 O\n0.313359 0.563359 0.750000 O\n0.943959 0.180567 0.366580 O\n0.313987 0.577379 0.133420 O\n0.313987 0.180567 0.736608 O\n0.943959 0.577379 0.763392 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Cr",
"Bi",
"W",
"O"
],
"chemical_system": "Bi-Cr-O-W",
"density": 6.767852680582017,
"density_atomic": 0.06782616566569263,
"volume": 265.3843074178766,
"volume_molar": 8.878786970919805,
"formula_full": "Cr2 Bi2 W2 O12",
"formula_reduced": "CrBiWO6",
"formula_anonymous": "ABCD6",
"energy": -145.51970999,
"energy_per_atom": -8.084428332777778,
"energy_above_hull": null,
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"energy_uncorrected": -124.40170999,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:32.341000Z",
"spacegroup": 74
},
{
"id": "mp-775434",
"created_at": "2022-09-04T14:39:15.773111Z",
"structure_string": "Cr2 Bi2 O8\n1.0\n-3.695516 3.695516 3.228883\n3.695516 -3.695516 3.228883\n3.695516 3.695516 -3.228883\nCr Bi O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Bi\n0.250000 0.750000 0.500000 Bi\n0.922397 0.601623 0.679225 O\n0.398377 0.077603 0.320775 O\n0.922397 0.243172 0.320775 O\n0.756828 0.077603 0.679225 O\n0.493172 0.672397 0.820775 O\n0.327603 0.506828 0.179225 O\n0.851623 0.672397 0.179225 O\n0.327603 0.148377 0.820775 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cr",
"Bi",
"O"
],
"chemical_system": "Bi-Cr-O",
"density": 6.118787476964494,
"density_atomic": 0.06803286688915712,
"volume": 176.3853347463816,
"volume_molar": 8.851810948686909,
"formula_full": "Cr2 Bi2 O8",
"formula_reduced": "CrBiO4",
"formula_anonymous": "ABC4",
"energy": -87.49650625,
"energy_per_atom": -7.291375520833333,
"energy_above_hull": null,
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"energy_uncorrected": -78.00250625,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.0010003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.624000Z",
"spacegroup": 141
},
{
"id": "mp-1181841",
"created_at": "2022-09-04T14:46:27.913212Z",
"structure_string": "Cr2 Bi2 O6\n1.0\n8.768473 2.796375 9.524091\n-2.707573 3.356084 3.904908\n-6.152638 -6.442477 -1.652886\nCr Bi O\n2 2 6\ndirect\n0.468394 0.722027 0.005036 Cr\n0.463358 0.222027 0.994964 Cr\n0.005193 0.495253 0.002931 Bi\n0.002263 0.995253 0.997069 Bi\n0.953683 0.640717 0.575665 O\n0.378017 0.140717 0.424335 O\n0.471409 0.268316 0.519577 O\n0.494961 0.006687 0.152072 O\n0.342889 0.506687 0.847928 O\n0.951833 0.768316 0.480423 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cr",
"Bi",
"O"
],
"chemical_system": "Bi-Cr-O",
"density": 2.2550040376569824,
"density_atomic": 0.021975831247399272,
"volume": 455.0453581219345,
"volume_molar": 27.40347198794899,
"formula_full": "Cr2 Bi2 O6",
"formula_reduced": "CrBiO3",
"formula_anonymous": "ABC3",
"energy": -57.34605755,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.110000Z",
"spacegroup": 9
},
{
"id": "mp-546027",
"created_at": "2022-09-04T14:39:08.375821Z",
"structure_string": "Cr2 Bi2 O6\n1.0\n-3.237750 4.569093 -0.000015\n-4.842803 -0.000026 2.811866\n1.631085 4.587553 2.809194\nCr Bi O\n2 2 6\ndirect\n0.545497 0.727253 0.181744 Cr\n0.545456 0.227273 0.681821 Cr\n0.989772 0.505113 0.515344 Bi\n0.989928 0.005036 0.015107 Bi\n0.648845 0.949387 0.900658 O\n0.501117 0.449377 0.400667 O\n0.048707 0.049502 0.400667 O\n0.648828 0.901786 0.400676 O\n0.501126 0.549495 0.900651 O\n0.048724 0.401777 0.900664 O\n",
"nsites": 10,
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"elements": [
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"Bi",
"O"
],
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"density": 8.216822604727415,
"density_atomic": 0.08007591291895187,
"volume": 124.88149851156129,
"volume_molar": 7.520539623563526,
"formula_full": "Cr2 Bi2 O6",
"formula_reduced": "CrBiO3",
"formula_anonymous": "ABC3",
"energy": -76.6684541,
"energy_per_atom": -7.6668454100000005,
"energy_above_hull": null,
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"energy_uncorrected": -68.5484541,
"band_gap": 1.5415,
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"updated_at": "2021-11-28T01:34:35.335000Z",
"spacegroup": 161
},
{
"id": "mp-1245466",
"created_at": "2022-09-04T14:42:19.725031Z",
"structure_string": "Cr2 Bi2 N4\n1.0\n3.660031 0.000000 0.000000\n0.000000 3.660031 0.000000\n0.000000 0.000000 10.101130\nCr Bi N\n2 2 4\ndirect\n0.750000 0.750000 0.562628 Cr\n0.250000 0.250000 0.437372 Cr\n0.750000 0.750000 0.101216 Bi\n0.250000 0.250000 0.898784 Bi\n0.750000 0.250000 0.500000 N\n0.250000 0.750000 0.500000 N\n0.750000 0.750000 0.720402 N\n0.250000 0.250000 0.279598 N\n",
"nsites": 8,
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"elements": [
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"Bi",
"N"
],
"chemical_system": "Bi-Cr-N",
"density": 7.092874404581224,
"density_atomic": 0.05912218810712827,
"volume": 135.31298918612677,
"volume_molar": 10.185923344190165,
"formula_full": "Cr2 Bi2 N4",
"formula_reduced": "CrBiN2",
"formula_anonymous": "ABC2",
"energy": -60.56596988,
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"updated_at": "2021-11-28T01:35:46.023000Z",
"spacegroup": 129
},
{
"id": "mp-685468",
"created_at": "2022-09-04T14:46:31.430166Z",
"structure_string": "Cr2 Bi28 O47\n1.0\n8.863249 0.000000 0.000000\n-0.049067 8.876581 0.000000\n-0.129141 -0.030970 17.128857\nCr Bi O\n2 28 47\ndirect\n0.001971 0.952748 0.978519 Cr\n0.538478 0.450916 0.478566 Cr\n0.703769 0.107057 0.833332 Bi\n0.611342 0.796395 0.667258 Bi\n0.498072 0.490619 0.839997 Bi\n0.393173 0.197808 0.666146 Bi\n0.283350 0.947603 0.499547 Bi\n0.301743 0.887025 0.828897 Bi\n0.206459 0.610589 0.330529 Bi\n0.109939 0.295513 0.167123 Bi\n0.202781 0.608788 0.667692 Bi\n0.056644 0.284689 0.498212 Bi\n0.111265 0.292472 0.828616 Bi\n0.999563 0.994564 0.339268 Bi\n0.002615 0.000352 0.660158 Bi\n0.892384 0.700146 0.166228 Bi\n0.939607 0.709522 0.500555 Bi\n0.784587 0.445871 0.000418 Bi\n0.802820 0.391156 0.330233 Bi\n0.891348 0.692454 0.829770 Bi\n0.799076 0.387703 0.664263 Bi\n0.701542 0.108064 0.167117 Bi\n0.714161 0.054790 0.498420 Bi\n0.556413 0.784467 0.998867 Bi\n0.608466 0.794825 0.329029 Bi\n0.497818 0.497133 0.159943 Bi\n0.442671 0.210665 0.001212 Bi\n0.391526 0.199555 0.330245 Bi\n0.295864 0.889642 0.164930 Bi\n0.212204 0.553666 0.998130 Bi\n0.835714 0.012043 0.010787 O\n0.746392 0.578056 0.746335 O\n0.682102 0.620676 0.919819 O\n0.622555 0.316723 0.920579 O\n0.578998 0.247841 0.754135 O\n0.499934 0.996740 0.616211 O\n0.505490 0.994830 0.884400 O\n0.418776 0.745825 0.747604 O\n0.376138 0.679432 0.919362 O\n0.246528 0.079225 0.248393 O\n0.321505 0.372663 0.918847 O\n0.249002 0.077164 0.745540 O\n0.252904 0.419933 0.751380 O\n0.179248 0.120842 0.419864 O\n0.179433 0.118410 0.580282 O\n0.122923 0.818676 0.419796 O\n0.079166 0.753964 0.250722 O\n0.124848 0.815964 0.580935 O\n0.998442 0.496484 0.116696 O\n0.084964 0.744856 0.748005 O\n0.006788 0.495751 0.385412 O\n0.999847 0.500454 0.616475 O\n0.921134 0.247036 0.250607 O\n0.007020 0.982889 0.881684 O\n0.999166 0.489832 0.880558 O\n0.877698 0.182385 0.419787 O\n0.923593 0.246320 0.743754 O\n0.881600 0.179128 0.578137 O\n0.818377 0.877987 0.420284 O\n0.816244 0.876558 0.579374 O\n0.754131 0.581508 0.247253 O\n0.752331 0.918711 0.249558 O\n0.680062 0.619573 0.079189 O\n0.746645 0.917087 0.748712 O\n0.622367 0.318429 0.079861 O\n0.709745 0.516836 0.512137 O\n0.581150 0.247724 0.247489 O\n0.497660 0.999648 0.114924 O\n0.485222 0.516486 0.384924 O\n0.500529 0.997047 0.382765 O\n0.443998 0.297733 0.511028 O\n0.417982 0.750149 0.245191 O\n0.377347 0.678952 0.078458 O\n0.319841 0.372391 0.081406 O\n0.249198 0.418560 0.246954 O\n0.146837 0.042184 0.021929 O\n0.014771 0.766496 0.993040 O\n",
"nsites": 77,
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Cr-O",
"density": 8.264892967758644,
"density_atomic": 0.05713782054708683,
"volume": 1347.6187796933013,
"volume_molar": 10.539675301470767,
"formula_full": "Cr2 Bi28 O47",
"formula_reduced": "Cr2Bi28O47",
"formula_anonymous": "A2B28C47",
"energy": -487.64943165000005,
"energy_per_atom": -6.333109501948052,
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"updated_at": "2021-11-28T01:37:29.402000Z",
"spacegroup": 1
},
{
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"formula_full": "Cr2 Bi24 Mo8 Pb2 O68",
"formula_reduced": "CrBi12Mo4PbO34",
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"updated_at": "2021-11-28T01:36:22.173000Z",
"spacegroup": 13
},
{
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"volume": 73.91662032922078,
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"formula_full": "Cr2 B8",
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{
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"structure_string": "Cr2 B4 Ru2\n1.0\n2.911726 0.000000 0.000000\n0.000000 4.314198 0.000000\n0.000000 0.000000 5.851973\nCr B Ru\n2 4 2\ndirect\n0.000000 0.127826 0.683159 Cr\n0.000000 0.872174 0.183159 Cr\n0.000000 0.650741 0.529122 B\n0.000000 0.349259 0.029122 B\n0.500000 0.867274 0.465965 B\n0.500000 0.132726 0.965965 B\n0.500000 0.363283 0.321754 Ru\n0.500000 0.636717 0.821754 Ru\n",
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]
}