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{
"id": "mp-973292",
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{
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"structure_string": "Li4 V4 F16\n1.0\n5.197144 0.000000 0.000000\n0.000000 7.328556 0.000000\n0.000000 2.015608 7.735562\nLi V F\n4 4 16\ndirect\n0.796457 0.997912 0.143740 Li\n0.703543 0.497912 0.143740 Li\n0.296457 0.502088 0.856260 Li\n0.203543 0.002088 0.856260 Li\n0.276032 0.765529 0.328504 V\n0.223968 0.265529 0.328504 V\n0.776032 0.734471 0.671496 V\n0.723968 0.234471 0.671496 V\n0.118621 0.874205 0.109937 F\n0.381379 0.374205 0.109937 F\n0.591626 0.731859 0.209499 F\n0.908374 0.231859 0.209499 F\n0.099682 0.522833 0.324548 F\n0.950394 0.829628 0.442898 F\n0.400318 0.022833 0.324548 F\n0.549606 0.329628 0.442898 F\n0.450394 0.670372 0.557102 F\n0.599682 0.977167 0.675452 F\n0.049606 0.170372 0.557102 F\n0.900318 0.477167 0.675452 F\n0.091626 0.768141 0.790501 F\n0.408374 0.268141 0.790501 F\n0.618621 0.625795 0.890063 F\n0.881379 0.125795 0.890063 F\n",
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{
"id": "mp-1213359",
"created_at": "2022-09-04T14:43:49.870246Z",
"structure_string": "Er10 In20 Pd10\n1.0\n-6.931727 6.931727 4.587846\n6.931727 -6.931727 4.587846\n6.931727 6.931727 -4.587846\nEr In Pd\n10 20 10\ndirect\n0.891935 0.611186 0.280749 Er\n0.330438 0.611186 0.719251 Er\n0.611186 0.330438 0.719251 Er\n0.611186 0.891935 0.280749 Er\n0.921282 0.323887 0.000000 Er\n0.323887 0.921282 0.000000 Er\n0.323887 0.323887 0.402605 Er\n0.921282 0.921282 0.597395 Er\n0.541873 0.541873 0.000000 Er\n0.005188 0.005188 0.000000 Er\n0.016208 0.523493 0.791629 In\n0.731864 0.224579 0.208371 In\n0.523493 0.731864 0.507285 In\n0.016208 0.224579 0.492715 In\n0.224579 0.016208 0.492715 In\n0.731864 0.523493 0.507285 In\n0.523493 0.016208 0.791629 In\n0.224579 0.731864 0.208371 In\n0.517297 0.134581 0.382716 In\n0.751865 0.134581 0.617284 In\n0.134581 0.751865 0.617284 In\n0.134581 0.517297 0.382716 In\n0.906326 0.642267 0.000000 In\n0.642267 0.906326 0.000000 In\n0.642267 0.642267 0.735941 In\n0.906326 0.906326 0.264059 In\n0.441644 0.280490 0.161154 In\n0.119335 0.280490 0.838846 In\n0.280490 0.119335 0.838846 In\n0.280490 0.441644 0.161154 In\n0.884747 0.384747 0.500000 Pd\n0.384747 0.884747 0.500000 Pd\n0.306490 0.628124 0.000000 Pd\n0.628124 0.306490 0.000000 Pd\n0.628124 0.628124 0.321634 Pd\n0.306490 0.306490 0.678366 Pd\n0.186287 0.974069 0.212219 Pd\n0.761850 0.974069 0.787781 Pd\n0.974069 0.761850 0.787781 Pd\n0.974069 0.186287 0.212219 Pd\n",
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"elements": [
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},
{
"id": "mp-1187763",
"created_at": "2022-09-04T14:43:49.994812Z",
"structure_string": "U1 F1\n1.0\n1.489832 -2.580464 0.000000\n1.489832 2.580464 0.000000\n0.000000 0.000000 4.073112\nU F\n1 1\ndirect\n0.666667 0.333333 0.000000 U\n0.000000 0.000000 0.500000 F\n",
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"elements": [
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"updated_at": "2021-11-28T01:36:14.250000Z",
"spacegroup": 187
},
{
"id": "mp-30715",
"created_at": "2022-09-04T14:43:49.706338Z",
"structure_string": "Lu2 Zn17\n1.0\n5.092749 -4.459286 0.000000\n5.092749 4.459286 0.000000\n1.188133 0.000000 6.664057\nLu Zn\n2 17\ndirect\n0.665131 0.665131 0.665131 Lu\n0.334869 0.334869 0.334869 Lu\n0.352974 0.352974 0.837906 Zn\n0.837906 0.352974 0.352974 Zn\n0.100892 0.100892 0.100892 Zn\n0.899108 0.899108 0.899108 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.299555 0.700445 0.000000 Zn\n0.700445 0.000000 0.299555 Zn\n0.000000 0.299555 0.700445 Zn\n0.700445 0.299555 0.000000 Zn\n0.299555 0.000000 0.700445 Zn\n0.000000 0.700445 0.299555 Zn\n0.162094 0.647026 0.647026 Zn\n0.647026 0.647026 0.162094 Zn\n0.647026 0.162094 0.647026 Zn\n0.352974 0.837906 0.352974 Zn\n",
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"elements": [
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"density": 8.020041278508673,
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{
"id": "mp-1247046",
"created_at": "2022-09-04T14:43:49.763402Z",
"structure_string": "Fe1 Co10 N8\n1.0\n7.231085 0.009169 0.143524\n1.075139 3.802980 0.000000\n1.611002 -0.455446 6.155318\nFe Co N\n1 10 8\ndirect\n0.000000 0.500000 0.500000 Fe\n0.447833 0.776083 0.827646 Co\n0.552167 0.223917 0.172354 Co\n0.087262 0.956369 0.798543 Co\n0.912738 0.043631 0.201457 Co\n0.646373 0.676813 0.437731 Co\n0.353627 0.323187 0.562269 Co\n0.803428 0.598286 0.992808 Co\n0.196572 0.401714 0.007192 Co\n0.730703 0.134649 0.678766 Co\n0.269297 0.865351 0.321234 Co\n0.205939 0.897031 0.049360 N\n0.794061 0.102969 0.950640 N\n0.357417 0.821291 0.578632 N\n0.642583 0.178709 0.421368 N\n0.726615 0.636693 0.710881 N\n0.273385 0.363307 0.289119 N\n0.084454 0.457773 0.762264 N\n0.915546 0.542227 0.237736 N\n",
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{
"id": "mp-756268",
"created_at": "2022-09-04T14:43:49.786566Z",
"structure_string": "Li4 Fe2 Ni2 P4 O16\n1.0\n0.009291 -0.000013 4.740885\n10.297129 0.000041 0.024122\n0.000024 6.006667 -0.000015\nLi Fe Ni P O\n4 2 2 4 16\ndirect\n0.999956 0.999985 0.000019 Li\n0.999956 0.999986 0.499980 Li\n0.500005 0.500016 0.000024 Li\n0.500005 0.500015 0.499974 Li\n0.024223 0.722888 0.749998 Fe\n0.975615 0.277044 0.250001 Fe\n0.483944 0.220349 0.749995 Ni\n0.516257 0.779694 0.250016 Ni\n0.418446 0.091259 0.249998 P\n0.581498 0.908767 0.750004 P\n0.917121 0.402727 0.750001 P\n0.082898 0.597257 0.249997 P\n0.705271 0.048788 0.749996 O\n0.294678 0.951239 0.250004 O\n0.742125 0.093485 0.250000 O\n0.257829 0.906473 0.749998 O\n0.241440 0.397485 0.750000 O\n0.758557 0.602521 0.249999 O\n0.203105 0.456891 0.249999 O\n0.796817 0.543072 0.750000 O\n0.283007 0.162540 0.043689 O\n0.283005 0.162544 0.456300 O\n0.717072 0.837521 0.543694 O\n0.717068 0.837525 0.956318 O\n0.778228 0.331672 0.545904 O\n0.778230 0.331672 0.954099 O\n0.221821 0.668292 0.045892 O\n0.221824 0.668292 0.454101 O\n",
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{
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{
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"structure_string": "La2 Cr1 O6\n1.0\n4.539660 -2.846838 0.000000\n4.539660 2.846838 0.000000\n2.754397 0.000000 4.596335\nLa Cr O\n2 1 6\ndirect\n0.745449 0.745449 0.745449 La\n0.254551 0.254551 0.254551 La\n0.000000 0.000000 0.000000 Cr\n0.789560 0.311486 0.145530 O\n0.145530 0.789560 0.311486 O\n0.311486 0.145530 0.789560 O\n0.210440 0.688514 0.854470 O\n0.688514 0.854470 0.210440 O\n0.854470 0.210440 0.688514 O\n",
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{
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{
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"structure_string": "Li4 V2 P4 O16\n1.0\n4.623988 0.000067 0.000017\n2.312061 4.487599 0.542590\n0.000050 -0.066438 13.955167\nLi V P O\n4 2 4 16\ndirect\n0.927231 0.024373 0.762017 Li\n0.048367 0.024406 0.262011 Li\n0.629200 0.670121 0.663165 Li\n0.700683 0.670121 0.163163 Li\n0.006844 0.993315 0.994823 V\n0.999784 0.993331 0.494800 V\n0.327235 0.318265 0.612830 P\n0.354472 0.318269 0.112851 P\n0.684786 0.674409 0.382727 P\n0.640826 0.674399 0.882727 P\n0.208085 0.208939 0.032511 O\n0.263500 0.881997 0.879769 O\n0.152371 0.340589 0.199960 O\n0.431796 0.777594 0.464090 O\n0.033630 0.625289 0.578346 O\n0.722306 0.081057 0.124885 O\n0.196618 0.081057 0.624878 O\n0.703393 0.351116 0.912969 O\n0.774484 0.714924 0.786361 O\n0.790615 0.777596 0.964088 O\n0.510620 0.714957 0.286364 O\n0.854496 0.882005 0.379763 O\n0.945565 0.351112 0.412945 O\n0.507025 0.340601 0.699936 O\n0.582959 0.208930 0.532508 O\n0.341065 0.625303 0.078366 O\n",
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"nelements": 4,
"elements": [
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"P",
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],
"chemical_system": "Li-O-P-V",
"density": 2.9201723872473915,
"density_atomic": 0.08973479904938315,
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"volume_molar": 6.711042788078095,
"formula_full": "Li4 V2 P4 O16",
"formula_reduced": "Li2V(PO4)2",
"formula_anonymous": "AB2C2D8",
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"formation_energy": null,
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"energy_uncorrected": -181.09017995,
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"updated_at": "2021-11-28T01:36:21.903000Z",
"spacegroup": 9
},
{
"id": "mp-1037244",
"created_at": "2022-09-04T14:43:49.895921Z",
"structure_string": "Mg30 Zn1 Fe1 O32\n1.0\n8.531845 0.000000 0.000000\n0.000000 8.531845 0.000000\n0.000000 0.000000 8.520003\nMg Zn Fe O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250765 0.000000 0.249929 Mg\n0.250765 0.000000 0.750071 Mg\n0.749235 0.000000 0.249929 Mg\n0.749235 0.000000 0.750071 Mg\n0.249949 0.500000 0.250160 Mg\n0.249949 0.500000 0.749840 Mg\n0.750051 0.500000 0.250160 Mg\n0.750051 0.500000 0.749840 Mg\n0.000000 0.250765 0.249929 Mg\n0.000000 0.250765 0.750071 Mg\n0.500000 0.249949 0.250160 Mg\n0.500000 0.249949 0.749840 Mg\n0.000000 0.749235 0.249929 Mg\n0.000000 0.749235 0.750071 Mg\n0.500000 0.750051 0.250160 Mg\n0.500000 0.750051 0.749840 Mg\n0.250002 0.250002 0.000000 Mg\n0.249767 0.249767 0.500000 Mg\n0.749998 0.250002 0.000000 Mg\n0.750233 0.249767 0.500000 Mg\n0.250002 0.749998 0.000000 Mg\n0.249767 0.750233 0.500000 Mg\n0.749998 0.749998 0.000000 Mg\n0.750233 0.750233 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Fe\n0.000000 0.253279 0.000000 O\n0.000000 0.255517 0.500000 O\n0.500000 0.250089 0.000000 O\n0.500000 0.250386 0.500000 O\n0.000000 0.746721 0.000000 O\n0.000000 0.744483 0.500000 O\n0.500000 0.749911 0.000000 O\n0.500000 0.749614 0.500000 O\n0.249590 0.249590 0.249846 O\n0.249590 0.249590 0.750154 O\n0.750410 0.249590 0.249846 O\n0.750410 0.249590 0.750154 O\n0.249590 0.750410 0.249846 O\n0.249590 0.750410 0.750154 O\n0.750410 0.750410 0.249846 O\n0.750410 0.750410 0.750154 O\n0.000000 0.000000 0.251296 O\n0.000000 0.000000 0.748704 O\n0.500000 0.000000 0.249696 O\n0.500000 0.000000 0.750304 O\n0.000000 0.500000 0.249696 O\n0.000000 0.500000 0.750304 O\n0.500000 0.500000 0.249886 O\n0.500000 0.500000 0.750114 O\n0.253279 0.000000 0.000000 O\n0.255517 0.000000 0.500000 O\n0.746721 0.000000 0.000000 O\n0.744483 0.000000 0.500000 O\n0.250089 0.500000 0.000000 O\n0.250386 0.500000 0.500000 O\n0.749911 0.500000 0.000000 O\n0.749614 0.500000 0.500000 O\n",
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"nelements": 4,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Mg-O-Zn",
"density": 3.6477345403943886,
"density_atomic": 0.10319396805935145,
"volume": 620.1912883434305,
"volume_molar": 5.835748807077947,
"formula_full": "Mg30 Zn1 Fe1 O32",
"formula_reduced": "Mg30ZnFeO32",
"formula_anonymous": "ABC30D32",
"energy": -405.50209648,
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"energy_uncorrected": -381.26209648,
"band_gap": 3.21,
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"updated_at": "2021-11-28T01:36:17.493000Z",
"spacegroup": 123
}
]
}