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{
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"results": [
{
"id": "mp-757680",
"created_at": "2022-09-04T14:40:55.785605Z",
"structure_string": "Li8 Ni8 P8 O32\n1.0\n4.785757 0.000000 0.000000\n0.000000 7.364897 0.000000\n0.000000 0.799388 17.614166\nLi Ni P O\n8 8 8 32\ndirect\n0.779530 0.137043 0.775971 Li\n0.720470 0.137043 0.275971 Li\n0.216755 0.346025 0.514190 Li\n0.283245 0.346025 0.014190 Li\n0.716755 0.653975 0.985810 Li\n0.783245 0.653975 0.485810 Li\n0.279530 0.862957 0.724029 Li\n0.220470 0.862957 0.224029 Li\n0.713684 0.041834 0.600103 Ni\n0.786316 0.041834 0.100103 Ni\n0.349506 0.497348 0.827085 Ni\n0.150494 0.497348 0.327085 Ni\n0.849506 0.502652 0.672915 Ni\n0.650494 0.502652 0.172915 Ni\n0.213684 0.958166 0.899897 Ni\n0.286316 0.958166 0.399897 Ni\n0.358205 0.255052 0.678845 P\n0.141795 0.255052 0.178845 P\n0.691444 0.224562 0.930734 P\n0.808556 0.224562 0.430734 P\n0.191444 0.775438 0.569266 P\n0.308556 0.775438 0.069266 P\n0.858205 0.744948 0.821155 P\n0.641795 0.744948 0.321155 P\n0.493584 0.073070 0.706502 O\n0.006416 0.073070 0.206502 O\n0.597725 0.172038 0.012194 O\n0.549952 0.108171 0.870776 O\n0.459834 0.279749 0.596097 O\n0.039060 0.261434 0.691038 O\n0.902275 0.172038 0.512194 O\n0.950048 0.108171 0.370776 O\n0.040166 0.279749 0.096097 O\n0.460940 0.261434 0.191038 O\n0.013049 0.211502 0.920552 O\n0.486951 0.211502 0.420552 O\n0.493940 0.411710 0.725370 O\n0.006060 0.411710 0.225370 O\n0.579259 0.425036 0.916746 O\n0.920741 0.425036 0.416746 O\n0.079259 0.574964 0.583254 O\n0.420741 0.574964 0.083254 O\n0.993940 0.588290 0.774630 O\n0.506060 0.588290 0.274630 O\n0.513049 0.788498 0.579448 O\n0.986951 0.788498 0.079448 O\n0.539060 0.738566 0.808962 O\n0.959834 0.720251 0.903903 O\n0.049952 0.891829 0.629224 O\n0.097725 0.827962 0.487806 O\n0.960940 0.738566 0.308962 O\n0.540166 0.720251 0.403903 O\n0.450048 0.891829 0.129224 O\n0.402275 0.827962 0.987806 O\n0.993584 0.926930 0.793498 O\n0.506416 0.926930 0.293498 O\n",
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"volume": 620.8395931877427,
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"formula_full": "Li8 Ni8 P8 O32",
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"updated_at": "2021-11-28T01:34:56.634000Z",
"spacegroup": 14
},
{
"id": "mp-1246410",
"created_at": "2022-09-04T14:40:55.794300Z",
"structure_string": "V2 Cd8 N8\n1.0\n5.796905 -0.127315 -0.535251\n2.043100 5.441117 0.370343\n0.782989 3.196809 8.880750\nV Cd N\n2 8 8\ndirect\n0.667302 0.891644 0.775208 V\n0.332698 0.108356 0.224792 V\n0.783571 0.588863 0.195290 Cd\n0.216429 0.411137 0.804710 Cd\n0.758391 0.241576 0.999842 Cd\n0.241609 0.758424 0.000158 Cd\n0.683825 0.516607 0.617998 Cd\n0.316175 0.483393 0.382002 Cd\n0.136268 0.063647 0.618333 Cd\n0.863732 0.936353 0.381667 Cd\n0.896391 0.798312 0.655366 N\n0.103609 0.201688 0.344634 N\n0.819305 0.864365 0.954725 N\n0.180695 0.135635 0.045275 N\n0.482288 0.667616 0.814467 N\n0.517712 0.332384 0.185533 N\n0.545253 0.759583 0.344665 N\n0.454747 0.240417 0.655335 N\n",
"nsites": 18,
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"elements": [
"V",
"Cd",
"N"
],
"chemical_system": "Cd-N-V",
"density": 6.738971197298834,
"density_atomic": 0.06561969584137746,
"volume": 274.30788529577177,
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"formula_full": "V2 Cd8 N8",
"formula_reduced": "V(CdN)4",
"formula_anonymous": "AB4C4",
"energy": -92.36277227,
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"spacegroup": 12
},
{
"id": "mp-1025177",
"created_at": "2022-09-04T14:40:55.802856Z",
"structure_string": "Rb2 Cu1 F4\n1.0\n-2.122798 2.122798 6.803630\n2.122798 -2.122798 6.803630\n2.122798 2.122798 -6.803630\nRb Cu F\n2 1 4\ndirect\n0.356248 0.356248 0.000000 Rb\n0.643752 0.643752 0.000000 Rb\n0.000000 0.000000 0.000000 Cu\n0.145237 0.145237 0.000000 F\n0.854763 0.854763 0.000000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n",
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"formula_full": "Rb2 Cu1 F4",
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{
"id": "mp-1618",
"created_at": "2022-09-04T14:40:55.820278Z",
"structure_string": "P4 Pd24\n1.0\n9.647092 0.000000 0.000000\n0.000000 5.733675 0.000000\n0.000000 2.884514 7.841284\nP Pd\n4 24\ndirect\n0.760896 0.876793 0.749199 P\n0.260896 0.123207 0.750801 P\n0.239104 0.123207 0.250801 P\n0.739104 0.876793 0.249199 P\n0.867192 0.529125 0.931059 Pd\n0.367192 0.470875 0.568941 Pd\n0.132808 0.470875 0.068941 Pd\n0.632808 0.529125 0.431059 Pd\n0.134755 0.773421 0.431242 Pd\n0.634755 0.226579 0.068758 Pd\n0.865245 0.226579 0.568758 Pd\n0.365245 0.773421 0.931242 Pd\n0.866527 0.713712 0.563820 Pd\n0.366527 0.286288 0.936180 Pd\n0.133473 0.286288 0.436180 Pd\n0.633473 0.713712 0.063820 Pd\n0.420540 0.866836 0.249327 Pd\n0.920540 0.133164 0.250673 Pd\n0.579460 0.133164 0.750673 Pd\n0.079460 0.866836 0.749327 Pd\n0.580342 0.619947 0.748798 Pd\n0.080342 0.380053 0.751202 Pd\n0.419658 0.380053 0.251202 Pd\n0.919658 0.619947 0.248798 Pd\n0.364486 0.960026 0.564346 Pd\n0.864486 0.039974 0.935654 Pd\n0.635514 0.039974 0.435654 Pd\n0.135514 0.960026 0.064346 Pd\n",
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"elements": [
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"chemical_system": "P-Pd",
"density": 10.252716467851727,
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"volume": 433.7272176137505,
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"formula_full": "P4 Pd24",
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"energy": -154.75501648,
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"updated_at": "2021-11-28T01:35:20.916000Z",
"spacegroup": 14
},
{
"id": "mp-722025",
"created_at": "2022-09-04T14:40:55.825754Z",
"structure_string": "C6 I2 N2\n1.0\n8.672597 0.000000 0.000000\n0.000000 6.042851 0.000000\n0.000000 2.806695 6.235655\nC I N\n6 2 2\ndirect\n0.750000 0.110967 0.777519 C\n0.250000 0.889033 0.222481 C\n0.673349 0.328265 0.364802 C\n0.173349 0.671735 0.635198 C\n0.326651 0.671735 0.635198 C\n0.826651 0.328265 0.364802 C\n0.750000 0.821765 0.062995 I\n0.250000 0.178235 0.937005 I\n0.750000 0.213018 0.586986 N\n0.250000 0.786982 0.413014 N\n",
"nsites": 10,
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"elements": [
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"I",
"N"
],
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"density": 1.7982083553890589,
"density_atomic": 0.0306003834893051,
"volume": 326.7932901394854,
"volume_molar": 19.67995192643501,
"formula_full": "C6 I2 N2",
"formula_reduced": "C3IN",
"formula_anonymous": "ABC3",
"energy": -58.80080405,
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"spacegroup": 11
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{
"id": "mp-695929",
"created_at": "2022-09-04T14:40:55.749293Z",
"structure_string": "Cs6 B12 H24 S8 Br2\n1.0\n5.270464 -9.128711 0.000000\n5.270464 9.128711 0.000000\n0.000000 0.000000 8.829093\nCs B H S Br\n6 12 24 8 2\ndirect\n0.683312 0.841656 0.749482 Cs\n0.158344 0.841656 0.749482 Cs\n0.158344 0.316688 0.749482 Cs\n0.316688 0.158344 0.249482 Cs\n0.841656 0.158344 0.249482 Cs\n0.841656 0.683312 0.249482 Cs\n0.764894 0.235106 0.621338 B\n0.764894 0.529789 0.621338 B\n0.470211 0.235106 0.621338 B\n0.235106 0.764894 0.121338 B\n0.235106 0.470211 0.121338 B\n0.529789 0.764894 0.121338 B\n0.569705 0.430295 0.912138 B\n0.569705 0.139411 0.912138 B\n0.860589 0.430295 0.912138 B\n0.430295 0.569705 0.412138 B\n0.430295 0.860589 0.412138 B\n0.139411 0.569705 0.412138 B\n0.698297 0.109132 0.577560 H\n0.890868 0.589165 0.577560 H\n0.410835 0.301703 0.577560 H\n0.890868 0.301703 0.577560 H\n0.410835 0.109132 0.577560 H\n0.698297 0.589165 0.577560 H\n0.301703 0.890868 0.077560 H\n0.109132 0.410835 0.077560 H\n0.589165 0.698297 0.077560 H\n0.109132 0.698297 0.077560 H\n0.589165 0.890868 0.077560 H\n0.301703 0.410835 0.077560 H\n0.505729 0.494271 0.872301 H\n0.505729 0.011459 0.872301 H\n0.988541 0.494271 0.872301 H\n0.494271 0.505729 0.372301 H\n0.494271 0.988541 0.372301 H\n0.011459 0.505729 0.372301 H\n0.575807 0.424193 0.049546 H\n0.575807 0.151614 0.049546 H\n0.848386 0.424193 0.049546 H\n0.424193 0.575807 0.549546 H\n0.424193 0.848386 0.549546 H\n0.151614 0.575807 0.549546 H\n0.768722 0.231278 0.839936 S\n0.768722 0.537444 0.839936 S\n0.462556 0.231278 0.839936 S\n0.231278 0.768722 0.339936 S\n0.231278 0.462556 0.339936 S\n0.537444 0.768722 0.339936 S\n0.666667 0.333333 0.539892 S\n0.333333 0.666667 0.039892 S\n0.000000 0.000000 0.502099 Br\n0.000000 0.000000 0.002099 Br\n",
"nsites": 52,
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"formula_full": "Cs6 B12 H24 S8 Br2",
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{
"id": "mp-1443978",
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"structure_string": "Mg1 Mn4 S8\n1.0\n6.457180 -3.380520 0.000000\n6.457180 3.380520 0.000000\n4.687380 0.000000 5.581358\nMg Mn S\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.268583 0.756704 0.756704 S\n0.243296 0.243296 0.731417 S\n0.731417 0.243296 0.243296 S\n0.243296 0.731417 0.243296 S\n0.262436 0.262436 0.262436 S\n0.737564 0.737564 0.737564 S\n0.756704 0.268583 0.756704 S\n0.756704 0.756704 0.268583 S\n",
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"volume": 243.66675419955484,
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{
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{
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"structure_string": "V3 As2 O9\n1.0\n3.238402 4.450623 0.000000\n-3.238402 4.450623 0.000000\n0.000000 1.717126 6.308299\nV As O\n3 2 9\ndirect\n0.576876 0.576876 0.696108 V\n0.407577 0.407577 0.286915 V\n0.978955 0.978955 0.525978 V\n0.181834 0.181834 0.814187 As\n0.818140 0.818140 0.187387 As\n0.798313 0.798313 0.701917 O\n0.215072 0.215072 0.304141 O\n0.366813 0.366813 0.622629 O\n0.630070 0.630070 0.369581 O\n0.494421 0.494421 0.018421 O\n0.889821 0.271924 0.689129 O\n0.271924 0.889821 0.689129 O\n0.112307 0.728477 0.315239 O\n0.728477 0.112307 0.315239 O\n",
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{
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"elements": [
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"F"
],
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"density_atomic": 0.09867998654867055,
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"volume_molar": 6.102697183718994,
"formula_full": "Li2 Co10 O14 F2",
"formula_reduced": "LiCo5O7F",
"formula_anonymous": "ABC5D7",
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"spacegroup": 8
},
{
"id": "mp-1176761",
"created_at": "2022-09-04T14:40:55.768881Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n4.971504 0.000000 0.000000\n0.000000 6.327003 0.000000\n0.000000 0.000000 9.530153\nLi Fe P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.469451 0.750000 0.148578 Fe\n0.969451 0.250000 0.351422 Fe\n0.030549 0.750000 0.648578 Fe\n0.530549 0.250000 0.851422 Fe\n0.462725 0.250000 0.181997 P\n0.962725 0.750000 0.318003 P\n0.037275 0.250000 0.681997 P\n0.537275 0.750000 0.818003 P\n0.770707 0.250000 0.156859 O\n0.334732 0.052145 0.112149 O\n0.334732 0.447855 0.112149 O\n0.892894 0.750000 0.156934 O\n0.392894 0.250000 0.343066 O\n0.834732 0.947855 0.387851 O\n0.834732 0.552145 0.387851 O\n0.270707 0.750000 0.343141 O\n0.729293 0.250000 0.656859 O\n0.165268 0.052145 0.612149 O\n0.165268 0.447855 0.612149 O\n0.607106 0.750000 0.656934 O\n0.107106 0.250000 0.843066 O\n0.665268 0.552145 0.887851 O\n0.665268 0.947855 0.887851 O\n0.229293 0.750000 0.843141 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.495529870508079,
"density_atomic": 0.0934054731644232,
"volume": 299.76830105780994,
"volume_molar": 6.447310372700673,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:34:59.767000Z",
"spacegroup": 62
},
{
"id": "mp-1221048",
"created_at": "2022-09-04T14:40:55.768841Z",
"structure_string": "Na2 Li2 V4 O12\n1.0\n4.970903 5.372634 0.000000\n-4.970903 5.372634 0.000000\n0.000000 2.334030 5.460354\nNa Li V O\n2 2 4 12\ndirect\n0.901655 0.098345 0.750000 Na\n0.098345 0.901655 0.250000 Na\n0.773877 0.226123 0.250000 Li\n0.226123 0.773877 0.750000 Li\n0.791739 0.611986 0.797261 V\n0.388014 0.208261 0.702739 V\n0.208261 0.388014 0.202739 V\n0.611986 0.791739 0.297261 V\n0.977892 0.767299 0.678113 O\n0.232701 0.022108 0.821887 O\n0.022108 0.232701 0.321887 O\n0.767299 0.977892 0.178113 O\n0.864505 0.386113 0.882540 O\n0.613887 0.135495 0.617460 O\n0.135495 0.613887 0.117460 O\n0.386113 0.864505 0.382540 O\n0.666014 0.636668 0.567493 O\n0.363332 0.333986 0.932507 O\n0.333986 0.363332 0.432507 O\n0.636668 0.666014 0.067493 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 2.594053090208449,
"density_atomic": 0.06857355359912051,
"volume": 291.65762820050946,
"volume_molar": 8.782016453756068,
"formula_full": "Na2 Li2 V4 O12",
"formula_reduced": "NaLiV2O6",
"formula_anonymous": "ABC2D6",
"energy": -150.24195612,
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"updated_at": "2021-11-28T01:35:00.621000Z",
"spacegroup": 15
}
]
}