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{
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"results": [
{
"id": "mp-1221530",
"created_at": "2022-09-04T14:43:57.031785Z",
"structure_string": "Mn2 Zn8 S10\n1.0\n1.938000 16.782093 0.000000\n-1.938000 16.782093 0.000000\n0.000000 0.004205 6.349264\nMn Zn S\n2 8 10\ndirect\n0.867276 0.867276 0.001375 Mn\n0.266261 0.266261 0.001109 Mn\n0.933579 0.933579 0.499714 Zn\n0.333296 0.333296 0.499380 Zn\n0.733003 0.733003 0.499854 Zn\n0.133308 0.133308 0.499849 Zn\n0.533353 0.533353 0.499822 Zn\n0.466980 0.466980 0.999619 Zn\n0.666307 0.666307 0.999460 Zn\n0.066662 0.066662 0.999353 Zn\n0.934532 0.934533 0.872766 S\n0.333303 0.333303 0.867770 S\n0.731906 0.731906 0.870540 S\n0.133178 0.133178 0.874404 S\n0.533449 0.533449 0.874393 S\n0.466601 0.466601 0.373963 S\n0.866715 0.866715 0.379195 S\n0.266665 0.266665 0.379260 S\n0.666635 0.666635 0.373797 S\n0.066636 0.066636 0.374377 S\n",
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"spacegroup": 8
},
{
"id": "mp-1028979",
"created_at": "2022-09-04T14:45:36.566765Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n1.689671 -2.926596 0.000000\n1.689671 2.926596 0.000000\n0.000000 0.000000 38.492610\nTe Mo W Se\n2 2 2 6\ndirect\n0.333333 0.666667 0.420815 Te\n0.333333 0.666667 0.518500 Te\n0.000000 0.000000 0.093920 Mo\n0.000000 0.000000 0.469670 Mo\n0.333333 0.666667 0.281781 W\n0.333333 0.666667 0.657563 W\n0.000000 0.000000 0.324970 Se\n0.000000 0.000000 0.700730 Se\n0.333333 0.666667 0.050887 Se\n0.333333 0.666667 0.136957 Se\n0.000000 0.000000 0.238597 Se\n0.000000 0.000000 0.614356 Se\n",
"nsites": 12,
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"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.620409785172008,
"density_atomic": 0.03152165169361807,
"volume": 380.690711154249,
"volume_molar": 19.104775404961583,
"formula_full": "Te2 Mo2 W2 Se6",
"formula_reduced": "TeMoWSe3",
"formula_anonymous": "ABCD3",
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"updated_at": "2021-11-28T01:37:03.320000Z",
"spacegroup": 156
},
{
"id": "mp-1080271",
"created_at": "2022-09-04T14:45:09.326201Z",
"structure_string": "Cs4 Se2\n1.0\n2.712904 -5.906170 0.000000\n2.712904 5.906170 0.000000\n0.000000 0.000000 8.758990\nCs Se\n4 2\ndirect\n0.484187 0.515813 0.458621 Cs\n0.515813 0.484187 0.958621 Cs\n0.807678 0.192322 0.177151 Cs\n0.192322 0.807678 0.677151 Cs\n0.120538 0.879462 0.239228 Se\n0.879462 0.120538 0.739228 Se\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Cs-Se",
"density": 4.079296803610437,
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"volume": 280.6883550518739,
"volume_molar": 28.17241306358736,
"formula_full": "Cs4 Se2",
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"formula_anonymous": "AB2",
"energy": -17.37536878,
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"updated_at": "2021-11-28T01:36:51.282000Z",
"spacegroup": 36
},
{
"id": "mp-1519641",
"created_at": "2022-09-04T14:44:09.451961Z",
"structure_string": "Ba4 Ca4 Nd4 Nb4 O24\n1.0\n8.472924 0.000000 0.000000\n0.000000 8.527275 0.000000\n0.000000 0.000000 8.501134\nBa Ca Nd Nb O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.500000 Ca\n0.500000 -0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n0.243688 0.249554 0.246360 Nd\n0.756312 0.750446 0.246360 Nd\n0.756312 0.249554 0.753640 Nd\n0.243688 0.750446 0.753640 Nd\n0.756776 0.751903 0.748628 Nb\n0.243224 0.248097 0.748628 Nb\n0.243224 0.751903 0.251372 Nb\n0.756776 0.248097 0.251372 Nb\n0.981425 0.184366 0.292501 O\n0.018575 0.815634 0.292501 O\n0.018575 0.184366 0.707499 O\n0.981425 0.815634 0.707499 O\n0.292754 0.979306 0.191396 O\n0.292754 0.020694 0.808604 O\n0.707246 0.020694 0.191396 O\n0.707246 0.979306 0.808604 O\n0.194422 0.300302 0.977947 O\n0.805578 0.300302 0.022053 O\n0.194422 0.699698 0.022053 O\n0.805578 0.699698 0.977947 O\n0.520866 0.285432 0.226349 O\n0.479134 0.714568 0.226349 O\n0.479134 0.285432 0.773651 O\n0.520866 0.714568 0.773651 O\n0.198947 0.518916 0.297128 O\n0.198947 0.481084 0.702872 O\n0.801053 0.481084 0.297128 O\n0.801053 0.518916 0.702872 O\n0.278338 0.218629 0.517245 O\n0.721662 0.218629 0.482755 O\n0.278338 0.781371 0.482755 O\n0.721662 0.781371 0.517245 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Ca",
"Nd",
"Nb",
"O"
],
"chemical_system": "Ba-Ca-Nb-Nd-O",
"density": 5.521114329339462,
"density_atomic": 0.06512377236716341,
"volume": 614.2150330985545,
"volume_molar": 9.247223465568887,
"formula_full": "Ba4 Ca4 Nd4 Nb4 O24",
"formula_reduced": "BaCaNdNbO6",
"formula_anonymous": "ABCDE6",
"energy": -327.99811371,
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"band_gap": 2.9859,
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"updated_at": "2021-11-28T01:36:28.107000Z",
"spacegroup": 16
},
{
"id": "mp-1200814",
"created_at": "2022-09-04T14:44:12.017185Z",
"structure_string": "B4 H48 N16 F12\n1.0\n6.720967 0.000000 0.000000\n0.000000 10.170827 0.000000\n0.000000 0.000000 11.733248\nB H N F\n4 48 16 12\ndirect\n0.576750 0.458236 0.273449 B\n0.076750 0.541764 0.726551 B\n0.076750 0.958236 0.226551 B\n0.576750 0.041764 0.773449 B\n0.720175 0.294907 0.188133 H\n0.220175 0.705093 0.811867 H\n0.220175 0.794907 0.311867 H\n0.720175 0.205093 0.688133 H\n0.851306 0.350403 0.302888 H\n0.351306 0.649597 0.697112 H\n0.351306 0.850403 0.197112 H\n0.851306 0.149597 0.802888 H\n0.852067 0.438795 0.179521 H\n0.352067 0.561205 0.820479 H\n0.352067 0.938795 0.320479 H\n0.852067 0.061205 0.679521 H\n0.502118 0.154011 0.380945 H\n0.002118 0.845989 0.619055 H\n0.002118 0.654011 0.119055 H\n0.502118 0.345989 0.880945 H\n0.506213 0.062819 0.495648 H\n0.006213 0.937181 0.504352 H\n0.006213 0.562819 0.004352 H\n0.506213 0.437181 0.995648 H\n0.662874 0.033996 0.391264 H\n0.162874 0.966004 0.608736 H\n0.162874 0.533996 0.108736 H\n0.662874 0.466004 0.891264 H\n0.473885 0.121727 0.141122 H\n0.973885 0.878273 0.858878 H\n0.973885 0.621727 0.358878 H\n0.473885 0.378273 0.641122 H\n0.614633 0.132410 0.028620 H\n0.114633 0.867590 0.971380 H\n0.114633 0.632410 0.471380 H\n0.614633 0.367590 0.528620 H\n0.697827 0.058182 0.142269 H\n0.197827 0.941818 0.857731 H\n0.197827 0.558182 0.357731 H\n0.697827 0.441818 0.642269 H\n0.529494 0.674061 0.494906 H\n0.029494 0.325939 0.505094 H\n0.029494 0.174061 0.005094 H\n0.529494 0.825939 0.994906 H\n0.667501 0.702342 0.606806 H\n0.167501 0.297658 0.393194 H\n0.167501 0.202342 0.893194 H\n0.667501 0.797658 0.106806 H\n0.505664 0.812555 0.565968 H\n0.005664 0.187445 0.434032 H\n0.005664 0.312555 0.934032 H\n0.505664 0.687445 0.065968 H\n0.763466 0.379944 0.233124 N\n0.263466 0.620056 0.766876 N\n0.263466 0.879944 0.266876 N\n0.763466 0.120056 0.733124 N\n0.518384 0.059415 0.408757 N\n0.018384 0.940585 0.591243 N\n0.018384 0.559415 0.091243 N\n0.518384 0.440585 0.908757 N\n0.617532 0.137875 0.115930 N\n0.117532 0.862125 0.884070 N\n0.117532 0.637875 0.384070 N\n0.617532 0.362125 0.615930 N\n0.526654 0.713587 0.575122 N\n0.026654 0.286413 0.424878 N\n0.026654 0.213587 0.924878 N\n0.526654 0.786413 0.075122 N\n0.463196 0.378732 0.349414 F\n0.963196 0.621268 0.650586 F\n0.963196 0.878732 0.150586 F\n0.463196 0.121268 0.849414 F\n0.457322 0.490581 0.177379 F\n0.957322 0.509419 0.822621 F\n0.957322 0.990581 0.322621 F\n0.457322 0.009419 0.677379 F\n0.637058 0.574046 0.330117 F\n0.137058 0.425954 0.669883 F\n0.137058 0.074046 0.169883 F\n0.637058 0.925954 0.830117 F\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"H",
"N",
"F"
],
"chemical_system": "B-F-H-N",
"density": 1.125674065409561,
"density_atomic": 0.09974329396874115,
"volume": 802.0589336569478,
"volume_molar": 6.037639745372052,
"formula_full": "B4 H48 N16 F12",
"formula_reduced": "BH12N4F3",
"formula_anonymous": "AB3C4D12",
"energy": -429.72220218000007,
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"updated_at": "2021-11-28T01:36:28.744000Z",
"spacegroup": 33
},
{
"id": "mp-760307",
"created_at": "2022-09-04T14:44:59.638422Z",
"structure_string": "Li28 Mn4 O12 F12\n1.0\n-0.068288 4.036227 4.864675\n-5.848018 -6.656601 4.707601\n8.212032 -1.056584 4.387777\nLi Mn O F\n28 4 12 12\ndirect\n0.357208 0.986755 0.113707 Li\n0.857156 0.486763 0.113696 Li\n0.607302 0.236745 0.613699 Li\n0.107319 0.736751 0.613702 Li\n0.653061 0.006420 0.234433 Li\n0.153010 0.506452 0.234437 Li\n0.903057 0.256336 0.734377 Li\n0.402940 0.756357 0.734460 Li\n0.030479 0.018380 0.339957 Li\n0.530567 0.518437 0.339864 Li\n0.280512 0.268192 0.839712 Li\n0.780508 0.768195 0.839775 Li\n0.701814 0.712039 0.174573 Li\n0.201877 0.212029 0.174578 Li\n0.951996 0.961856 0.674657 Li\n0.451981 0.461869 0.674681 Li\n0.127235 0.737915 0.250401 Li\n0.627384 0.237885 0.250283 Li\n0.377432 0.987630 0.750589 Li\n0.877401 0.487605 0.750599 Li\n0.332523 0.995601 0.450624 Li\n0.832552 0.495571 0.450616 Li\n0.582337 0.245470 0.950366 Li\n0.082301 0.745485 0.950399 Li\n0.368676 0.751889 0.389151 Li\n0.868697 0.251872 0.389180 Li\n0.618966 0.001824 0.889164 Li\n0.118929 0.501817 0.889159 Li\n0.278290 0.277267 0.490079 Mn\n0.528263 0.526886 0.990302 Mn\n0.777809 0.777146 0.490275 Mn\n0.028139 0.027163 0.990401 Mn\n0.354376 0.111688 0.302503 O\n0.854370 0.611687 0.302516 O\n0.604395 0.361670 0.802457 O\n0.104406 0.861687 0.802487 O\n0.396268 0.624712 0.210643 O\n0.896221 0.124729 0.210693 O\n0.646414 0.874480 0.710734 O\n0.146433 0.374564 0.710616 O\n0.100159 0.859274 0.461986 O\n0.600263 0.359339 0.461928 O\n0.350208 0.109238 0.962001 O\n0.850203 0.609231 0.961990 O\n0.643482 0.905245 0.037466 F\n0.143276 0.405207 0.037546 F\n0.893541 0.155327 0.537468 F\n0.393874 0.655278 0.537300 F\n0.114879 0.862390 0.130907 F\n0.614891 0.362402 0.130882 F\n0.366708 0.111819 0.631152 F\n0.866711 0.611824 0.631155 F\n0.605072 0.877410 0.357910 F\n0.105086 0.377403 0.357900 F\n0.855075 0.127415 0.857915 F\n0.355069 0.627411 0.857903 F\n",
"nsites": 56,
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"F"
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"density_atomic": 0.10049491266361797,
"volume": 557.2421380915692,
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"formula_full": "Li28 Mn4 O12 F12",
"formula_reduced": "Li7Mn(OF)3",
"formula_anonymous": "AB3C3D7",
"energy": -309.05195528,
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"updated_at": "2021-11-28T01:36:46.508000Z",
"spacegroup": 1
},
{
"id": "mp-1518526",
"created_at": "2022-09-04T14:44:18.119399Z",
"structure_string": "Sr2 Zr1 Ti1 O6\n1.0\n-0.000000 -4.065283 -4.065283\n4.065283 0.000000 -4.065283\n4.065283 -4.065283 -0.000000\nSr Zr Ti O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 -0.000000 Ti\n0.757859 0.242141 0.242141 O\n0.242141 0.757859 0.757859 O\n0.757859 0.242141 0.757859 O\n0.242141 0.757859 0.242141 O\n0.757859 0.757859 0.242141 O\n0.242141 0.242141 0.757859 O\n",
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"volume": 134.37000933746603,
"volume_molar": 8.091951101527348,
"formula_full": "Sr2 Zr1 Ti1 O6",
"formula_reduced": "Sr2ZrTiO6",
"formula_anonymous": "ABC2D6",
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{
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