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{
"id": "mp-578601",
"created_at": "2022-09-04T14:47:16.731541Z",
"structure_string": "Na1 Nb1 O2\n1.0\n5.974872 -1.491266 0.000000\n5.974872 1.491266 0.000000\n5.602668 0.000000 2.555990\nNa Nb O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nb\n0.256638 0.256638 0.256638 O\n0.743362 0.743362 0.743362 O\n",
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},
{
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"structure_string": "Al2 Si4 O12\n1.0\n-5.257376 0.000000 0.000000\n2.612582 4.567581 0.000000\n1.810117 -0.320626 -9.450350\nAl Si O\n2 4 12\ndirect\n0.313730 0.685878 0.999926 Al\n0.686270 0.314122 0.000074 Al\n0.256574 0.002434 0.710430 Si\n0.743426 0.997566 0.289570 Si\n0.911445 0.346318 0.709840 Si\n0.088555 0.653682 0.290160 Si\n0.356904 0.993438 0.883041 O\n0.643096 0.006562 0.116959 O\n0.956845 0.393514 0.882558 O\n0.043155 0.606486 0.117442 O\n0.554974 0.576580 0.929812 O\n0.445026 0.423420 0.070188 O\n0.555863 0.212472 0.644774 O\n0.444137 0.787528 0.355226 O\n0.102557 0.667400 0.645125 O\n0.897443 0.332600 0.354875 O\n0.019283 0.121214 0.671217 O\n0.980717 0.878786 0.328783 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Al-O-Si",
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"density_atomic": 0.07931755454694032,
"volume": 226.9358920962138,
"volume_molar": 7.59244380944206,
"formula_full": "Al2 Si4 O12",
"formula_reduced": "Al(SiO3)2",
"formula_anonymous": "AB2C6",
"energy": -141.72044612000002,
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"updated_at": "2021-11-28T01:38:04.852000Z",
"spacegroup": 2
},
{
"id": "mp-1211838",
"created_at": "2022-09-04T14:47:16.739031Z",
"structure_string": "K3 Rh1 F6\n1.0\n0.738590 1.299114 -6.561302\n-3.992271 -6.918195 1.217974\n-2.548610 6.111455 -0.559002\nK Rh F\n3 1 6\ndirect\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Rh\n0.777024 0.053578 0.277169 F\n0.222976 0.946422 0.722831 F\n0.778607 0.778625 0.715223 F\n0.221393 0.221375 0.284777 F\n0.061690 0.770712 0.997643 F\n0.938310 0.229288 0.002357 F\n",
"nsites": 10,
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"elements": [
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"Rh",
"F"
],
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"density": 2.0846565102448604,
"density_atomic": 0.03756564879710305,
"volume": 266.20064660699194,
"volume_molar": 16.03097764270322,
"formula_full": "K3 Rh1 F6",
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"formula_anonymous": "AB3C6",
"energy": -47.98214919,
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"updated_at": "2021-11-28T01:38:06.960000Z",
"spacegroup": 12
},
{
"id": "mp-979115",
"created_at": "2022-09-04T14:47:16.741228Z",
"structure_string": "Ti2 Ag1\n1.0\n-1.465597 1.465597 6.082916\n1.465597 -1.465597 6.082916\n1.465597 1.465597 -6.082916\nTi Ag\n2 1\ndirect\n0.327416 0.327416 0.000000 Ti\n0.672584 0.672584 0.000000 Ti\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Ag-Ti",
"density": 6.4689026956697155,
"density_atomic": 0.05740111247746202,
"volume": 52.26379543040948,
"volume_molar": 10.49133109112569,
"formula_full": "Ti2 Ag1",
"formula_reduced": "Ti2Ag",
"formula_anonymous": "AB2",
"energy": -18.79535913,
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"updated_at": "2021-11-28T01:37:59.677000Z",
"spacegroup": 139
},
{
"id": "mp-1869",
"created_at": "2022-09-04T14:47:16.742318Z",
"structure_string": "Ga4 Pd8\n1.0\n4.102565 0.000000 0.000000\n0.000000 5.590413 0.000000\n0.000000 0.000000 7.908541\nGa Pd\n4 8\ndirect\n0.750000 0.205011 0.392004 Ga\n0.250000 0.794989 0.607996 Ga\n0.750000 0.705011 0.107996 Ga\n0.250000 0.294989 0.892004 Ga\n0.750000 0.164235 0.066411 Pd\n0.250000 0.835765 0.933589 Pd\n0.750000 0.664235 0.433589 Pd\n0.250000 0.335765 0.566411 Pd\n0.750000 0.041306 0.708065 Pd\n0.250000 0.958694 0.291935 Pd\n0.750000 0.541306 0.791935 Pd\n0.250000 0.458694 0.208065 Pd\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ga",
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],
"chemical_system": "Ga-Pd",
"density": 10.347338277008227,
"density_atomic": 0.06615847894134778,
"volume": 181.38264651819603,
"volume_molar": 9.10259857294917,
"formula_full": "Ga4 Pd8",
"formula_reduced": "GaPd2",
"formula_anonymous": "AB2",
"energy": -61.29636569,
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"updated_at": "2021-11-28T01:38:02.781000Z",
"spacegroup": 62
},
{
"id": "mp-19114",
"created_at": "2022-09-04T14:47:16.786478Z",
"structure_string": "Ca4 Ni2 W2 O12\n1.0\n5.454043 -0.000026 -0.033831\n-0.000024 5.645388 0.000059\n-0.023957 0.000087 7.789336\nCa Ni W O\n4 2 2 12\ndirect\n0.985492 0.055408 0.253374 Ca\n0.514509 0.555404 0.246600 Ca\n0.014509 0.944592 0.746626 Ca\n0.485490 0.444596 0.753400 Ca\n0.000001 0.500000 0.500000 Ni\n0.500001 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.690377 0.284504 0.446546 O\n0.809596 0.784476 0.053434 O\n0.309623 0.715496 0.553454 O\n0.190404 0.215524 0.946566 O\n0.210679 0.194025 0.545184 O\n0.289289 0.694067 0.954834 O\n0.789321 0.805975 0.454815 O\n0.710711 0.305933 0.045166 O\n0.095529 0.468056 0.241262 O\n0.404515 0.968069 0.258752 O\n0.595486 0.031931 0.741248 O\n0.904472 0.531944 0.758738 O\n",
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"elements": [
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],
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"density": 5.797794515487968,
"density_atomic": 0.08339221125218595,
"volume": 239.8305513151355,
"volume_molar": 7.221466692840746,
"formula_full": "Ca4 Ni2 W2 O12",
"formula_reduced": "Ca2NiWO6",
"formula_anonymous": "ABC2D6",
"energy": -157.03808286,
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"updated_at": "2021-11-28T01:38:00.192000Z",
"spacegroup": 14
},
{
"id": "mp-6902",
"created_at": "2022-09-04T14:47:18.171459Z",
"structure_string": "K16 C32 S32 N16 O64 F96\n1.0\n13.017019 0.000000 0.000000\n0.000000 13.733279 0.000000\n0.000000 0.000000 22.726114\nC N O F S K\n32 16 64 96 32 16\ndirect\n0.855337 0.714586 0.577472 C\n0.355337 0.785414 0.922528 C\n0.644663 0.714586 0.422528 C\n0.144663 0.785414 0.077472 C\n0.144663 0.285414 0.422528 C\n0.644663 0.214586 0.077472 C\n0.355337 0.285414 0.577472 C\n0.855337 0.214586 0.922528 C\n0.122366 0.567944 0.582499 C\n0.622366 0.932056 0.917501 C\n0.377634 0.567944 0.417500 C\n0.877634 0.932056 0.082500 C\n0.877634 0.432056 0.417500 C\n0.377634 0.067944 0.082500 C\n0.622366 0.432056 0.582499 C\n0.122366 0.067944 0.917501 C\n0.143652 0.499674 0.918177 C\n0.643652 1.000326 0.581823 C\n0.356348 0.499674 0.081823 C\n0.856348 1.000326 0.418177 C\n0.856348 0.500326 0.081823 C\n0.356348 -0.000326 0.418177 C\n0.643652 0.500326 0.918177 C\n0.143652 -0.000326 0.581823 C\n0.927252 0.719338 0.910835 C\n0.427252 0.780662 0.589165 C\n0.572748 0.719338 0.089165 C\n0.072748 0.780662 0.410835 C\n0.072748 0.280662 0.089165 C\n0.572748 0.219338 0.410835 C\n0.427252 0.280662 0.910835 C\n0.927252 0.219338 0.589165 C\n0.011256 0.689401 0.657349 N\n0.511256 0.810599 0.842651 N\n0.488744 0.689401 0.342651 N\n0.988744 0.810599 0.157349 N\n0.988744 0.310599 0.342651 N\n0.488744 0.189401 0.157349 N\n0.511256 0.310599 0.657349 N\n0.011256 0.189401 0.842651 N\n0.078132 0.638237 0.839585 N\n0.578132 0.861763 0.660415 N\n0.421868 0.638237 0.160415 N\n0.921868 0.861763 0.339585 N\n0.921868 0.361763 0.160415 N\n0.421868 0.138237 0.339585 N\n0.578132 0.361763 0.839585 N\n0.078132 0.138237 0.660415 N\n0.841150 0.592699 0.668239 O\n0.341150 0.907301 0.831761 O\n0.658850 0.592699 0.331761 O\n0.158850 0.907301 0.168239 O\n0.158850 0.407301 0.331761 O\n0.658850 0.092699 0.168239 O\n0.341150 0.407301 0.668239 O\n0.841150 0.092699 0.831761 O\n0.849344 0.768962 0.688303 O\n0.349344 0.731038 0.811697 O\n0.650656 0.768962 0.311698 O\n0.150656 0.731038 0.188303 O\n0.150656 0.231038 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