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{
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"results": [
{
"id": "mp-1211498",
"created_at": "2022-09-04T14:44:43.927564Z",
"structure_string": "K4 Li12 Si4 O16\n1.0\n5.652031 -0.013721 1.352261\n1.127080 7.304990 0.808772\n0.002802 -0.045947 9.827955\nK Li Si O\n4 12 4 16\ndirect\n0.005089 0.383093 0.883791 K\n0.994911 0.616907 0.116209 K\n0.041834 0.140549 0.628981 K\n0.958166 0.859451 0.371019 K\n0.792792 0.061407 0.103312 Li\n0.207208 0.938593 0.896688 Li\n0.482515 0.327661 0.611222 Li\n0.517485 0.672339 0.388778 Li\n0.200240 0.169883 0.145162 Li\n0.799760 0.830117 0.854838 Li\n0.534977 0.425746 0.128729 Li\n0.465023 0.574254 0.871271 Li\n0.432173 0.050202 0.373550 Li\n0.567827 0.949798 0.626450 Li\n0.187088 0.450644 0.395475 Li\n0.812912 0.549356 0.604525 Li\n0.838722 0.291996 0.351377 Si\n0.161278 0.708004 0.648623 Si\n0.440027 0.786676 0.136879 Si\n0.559973 0.213324 0.863121 Si\n0.649552 0.168274 0.457561 O\n0.350448 0.831726 0.542439 O\n0.205502 0.922579 0.096220 O\n0.794498 0.077421 0.903780 O\n0.345806 0.616712 0.251412 O\n0.654194 0.383288 0.748588 O\n0.125789 0.207433 0.350349 O\n0.874211 0.792567 0.649651 O\n0.196441 0.499486 0.591796 O\n0.803559 0.500514 0.408204 O\n0.392004 0.317701 0.002335 O\n0.607996 0.682299 0.997665 O\n0.817209 0.288369 0.185971 O\n0.182791 0.711631 0.814029 O\n0.406344 0.108448 0.782189 O\n0.593656 0.891552 0.217811 O\n",
"nsites": 36,
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"elements": [
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"O"
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"formula_full": "K4 Li12 Si4 O16",
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"updated_at": "2021-11-28T01:36:38.790000Z",
"spacegroup": 2
},
{
"id": "mp-1183919",
"created_at": "2022-09-04T14:44:44.525209Z",
"structure_string": "Cs1 Pr1 O3\n1.0\n4.754944 0.000000 0.000000\n0.000000 4.754944 0.000000\n0.000000 0.000000 4.754944\nCs Pr O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Pr\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Pr",
"O"
],
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"density": 4.970661286236502,
"density_atomic": 0.04650865549098265,
"volume": 107.50687043553488,
"volume_molar": 12.948430128597472,
"formula_full": "Cs1 Pr1 O3",
"formula_reduced": "CsPrO3",
"formula_anonymous": "ABC3",
"energy": -31.155883280000005,
"energy_per_atom": -6.231176656000001,
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"energy_uncorrected": -29.09488328,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.826000Z",
"spacegroup": 221
},
{
"id": "mp-998193",
"created_at": "2022-09-04T14:44:44.620476Z",
"structure_string": "Rb1 Sn1 F3\n1.0\n-4.609908 0.000000 0.000000\n-0.035403 -4.639203 0.000000\n0.410273 0.613606 5.248701\nRb Sn F\n1 1 3\ndirect\n0.023604 0.033845 0.920314 Rb\n0.492582 0.485299 0.490553 Sn\n0.975465 0.497017 0.568845 F\n0.511938 0.513413 0.888970 F\n0.496411 0.960427 0.571316 F\n",
"nsites": 5,
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"elements": [
"Rb",
"Sn",
"F"
],
"chemical_system": "F-Rb-Sn",
"density": 3.863580122379641,
"density_atomic": 0.04454331513463712,
"volume": 112.25028907001969,
"volume_molar": 13.51974082260696,
"formula_full": "Rb1 Sn1 F3",
"formula_reduced": "RbSnF3",
"formula_anonymous": "ABC3",
"energy": -24.443498850000005,
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"updated_at": "2021-11-28T01:36:46.592000Z",
"spacegroup": 1
},
{
"id": "mp-1173362",
"created_at": "2022-09-04T14:44:44.820357Z",
"structure_string": "Pr2 S2 O2\n1.0\n2.882068 2.873350 0.000000\n-2.882068 2.873350 0.000000\n0.000000 1.358748 6.903264\nPr S O\n2 2 2\ndirect\n0.717846 0.717846 0.676715 Pr\n0.282154 0.282154 0.323285 Pr\n0.854691 0.854691 0.116359 S\n0.145309 0.145309 0.883641 S\n0.744151 0.255849 0.500000 O\n0.255849 0.744151 0.500000 O\n",
"nsites": 6,
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"elements": [
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"S",
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],
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"density": 5.489078426375397,
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"volume": 114.33448282053314,
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"formula_full": "Pr2 S2 O2",
"formula_reduced": "PrSO",
"formula_anonymous": "ABC",
"energy": -44.872347780000005,
"energy_per_atom": -7.478724630000001,
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"energy_uncorrected": -42.49234778,
"band_gap": 2.0137000000000005,
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"updated_at": "2021-11-28T01:36:42.597000Z",
"spacegroup": 12
},
{
"id": "mp-561553",
"created_at": "2022-09-04T14:44:45.164932Z",
"structure_string": "Ba4 Ce1 Mn3 O12\n1.0\n9.897026 -2.944540 0.000000\n9.897026 2.944540 0.000000\n9.020974 0.000000 5.024289\nBa Ce Mn O\n4 1 3 12\ndirect\n0.281487 0.281487 0.281487 Ba\n0.130834 0.130834 0.130834 Ba\n0.718513 0.718513 0.718513 Ba\n0.869166 0.869166 0.869166 Ba\n0.000000 0.000000 0.000000 Ce\n0.412540 0.412540 0.412540 Mn\n0.587460 0.587460 0.587460 Mn\n0.500000 0.500000 0.500000 Mn\n0.779483 0.779483 0.307698 O\n0.220517 0.220517 0.692302 O\n0.779483 0.307698 0.779483 O\n0.835147 0.395633 0.395633 O\n0.220517 0.692302 0.220517 O\n0.395633 0.835147 0.395633 O\n0.395633 0.395633 0.835147 O\n0.604367 0.164853 0.604367 O\n0.604367 0.604367 0.164853 O\n0.307698 0.779483 0.779483 O\n0.164853 0.604367 0.604367 O\n0.692302 0.220517 0.220517 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ba-Ce-Mn-O",
"density": 5.932665701603361,
"density_atomic": 0.06829725016576041,
"volume": 292.8375586346321,
"volume_molar": 8.81754498956254,
"formula_full": "Ba4 Ce1 Mn3 O12",
"formula_reduced": "Ba4CeMn3O12",
"formula_anonymous": "AB3C4D12",
"energy": -155.99936208,
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"updated_at": "2021-11-28T01:36:39.902000Z",
"spacegroup": 166
},
{
"id": "mp-777842",
"created_at": "2022-09-04T14:44:45.327035Z",
"structure_string": "Li32 Mn3 Cr13 O48\n1.0\n5.018309 0.000000 0.000000\n0.108729 8.748881 0.000000\n1.557201 2.652804 19.259309\nLi Mn Cr O\n32 3 13 48\ndirect\n0.006156 0.829863 0.250046 Li\n0.122742 0.623998 0.374947 Li\n0.248806 0.749564 0.000106 Li\n0.258444 0.079954 0.000126 Li\n0.009367 0.831941 0.749616 Li\n0.238230 0.419052 0.500042 Li\n0.125218 0.625022 0.874992 Li\n0.250785 0.750541 0.500282 Li\n0.259557 0.080737 0.499773 Li\n0.375654 0.875247 0.124959 Li\n0.240608 0.421334 0.999574 Li\n0.492852 0.668942 0.250308 Li\n0.375058 0.874836 0.624928 Li\n0.500934 0.000105 0.250092 Li\n0.510867 0.331092 0.249773 Li\n0.492293 0.670658 0.750047 Li\n0.625156 0.124793 0.375102 Li\n0.500214 0.000405 0.749934 Li\n0.752286 0.249500 0.999909 Li\n0.506557 0.328693 0.750082 Li\n0.759299 0.580254 0.000163 Li\n0.624311 0.123956 0.875027 Li\n0.742396 0.919211 0.499727 Li\n0.750172 0.250641 0.499689 Li\n0.876027 0.375611 0.124846 Li\n0.758212 0.580367 0.500370 Li\n0.990192 0.169918 0.250168 Li\n0.738730 0.919854 0.000170 Li\n0.874901 0.374550 0.625237 Li\n0.001161 0.499705 0.249918 Li\n0.991199 0.168195 0.750161 Li\n0.001373 0.500307 0.749991 Li\n0.124561 0.292006 0.875226 Mn\n0.625637 0.791715 0.374878 Mn\n0.876469 0.708716 0.624213 Mn\n0.131032 0.288045 0.374750 Cr\n0.117634 0.955547 0.375635 Cr\n0.123881 0.962864 0.874701 Cr\n0.368737 0.210706 0.124975 Cr\n0.381732 0.539631 0.125192 Cr\n0.366016 0.210362 0.625731 Cr\n0.385331 0.542162 0.624340 Cr\n0.620952 0.462263 0.374629 Cr\n0.617216 0.455529 0.875696 Cr\n0.631690 0.788553 0.874505 Cr\n0.881750 0.039808 0.125147 Cr\n0.868702 0.710567 0.124964 Cr\n0.874370 0.036975 0.625438 Cr\n0.033834 0.898034 0.068418 O\n0.078799 0.216536 0.068830 O\n0.072639 0.572753 0.068195 O\n0.036890 0.890675 0.569050 O\n0.171236 0.033410 0.181680 O\n0.177383 0.676829 0.181970 O\n0.077061 0.213528 0.569025 O\n0.070145 0.572104 0.567703 O\n0.214776 0.351943 0.181638 O\n0.282169 0.144063 0.318879 O\n0.169377 0.034642 0.681470 O\n0.176829 0.675977 0.681702 O\n0.330981 0.464802 0.318359 O\n0.323502 0.824072 0.318041 O\n0.216781 0.354253 0.681376 O\n0.287848 0.145197 0.819204 O\n0.534672 0.398134 0.068503 O\n0.419904 0.285848 0.431341 O\n0.431712 0.927476 0.432189 O\n0.317433 0.463166 0.818982 O\n0.326316 0.823051 0.817512 O\n0.572335 0.073255 0.067967 O\n0.578851 0.716677 0.068701 O\n0.465957 0.608004 0.430321 O\n0.530337 0.398345 0.568331 O\n0.427624 0.284681 0.931044 O\n0.422358 0.925826 0.932343 O\n0.676967 0.176938 0.182006 O\n0.671707 0.533157 0.181368 O\n0.576997 0.075384 0.568019 O\n0.574930 0.717482 0.568591 O\n0.468335 0.602531 0.931429 O\n0.715275 0.852770 0.181360 O\n0.789562 0.646516 0.318414 O\n0.674738 0.178247 0.682545 O\n0.679407 0.537238 0.680568 O\n0.824856 0.323699 0.317768 O\n0.817440 0.963662 0.319072 O\n0.713325 0.854842 0.680879 O\n0.782070 0.643539 0.819119 O\n0.924471 0.426717 0.432101 O\n0.927445 0.784444 0.430768 O\n0.823125 0.324344 0.818204 O\n0.830404 0.964458 0.818735 O\n0.968305 0.102160 0.431436 O\n0.932235 0.427504 0.932545 O\n0.921248 0.787043 0.931294 O\n0.963947 0.109745 0.930883 O\n",
"nsites": 96,
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"elements": [
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"Cr",
"O"
],
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"density": 3.5954268209214626,
"density_atomic": 0.11353261033104968,
"volume": 845.5720318600413,
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"formula_full": "Li32 Mn3 Cr13 O48",
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"energy": -665.99501989,
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"spacegroup": 1
},
{
"id": "mp-1201333",
"created_at": "2022-09-04T14:44:43.345821Z",
"structure_string": "Pr8 Ni28\n1.0\n5.066059 0.000000 0.000000\n-2.533029 4.387335 0.000000\n0.000000 0.000000 24.670163\nPr Ni\n8 28\ndirect\n0.333333 0.666667 0.470164 Pr\n0.666667 0.333333 0.529836 Pr\n0.666667 0.333333 0.970164 Pr\n0.333333 0.666667 0.029836 Pr\n0.333333 0.666667 0.325580 Pr\n0.666667 0.333333 0.674420 Pr\n0.666667 0.333333 0.825580 Pr\n0.333333 0.666667 0.174420 Pr\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.833118 0.166882 0.250000 Ni\n0.833118 0.666235 0.250000 Ni\n0.333765 0.166882 0.250000 Ni\n0.166882 0.833118 0.750000 Ni\n0.166882 0.333765 0.750000 Ni\n0.666235 0.833118 0.750000 Ni\n0.833951 0.166049 0.412454 Ni\n0.833951 0.667901 0.412454 Ni\n0.332099 0.166049 0.412454 Ni\n0.166049 0.833951 0.587546 Ni\n0.166049 0.332099 0.587546 Ni\n0.667901 0.833951 0.587546 Ni\n0.166049 0.833951 0.912454 Ni\n0.166049 0.332099 0.912454 Ni\n0.667901 0.833951 0.912454 Ni\n0.833951 0.166049 0.087546 Ni\n0.833951 0.667901 0.087546 Ni\n0.332099 0.166049 0.087546 Ni\n0.000000 0.000000 0.331002 Ni\n0.000000 0.000000 0.668998 Ni\n0.000000 0.000000 0.831002 Ni\n0.000000 0.000000 0.168998 Ni\n0.333333 0.666667 0.667536 Ni\n0.666667 0.333333 0.332464 Ni\n0.666667 0.333333 0.167536 Ni\n0.333333 0.666667 0.832464 Ni\n",
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],
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"volume": 548.3313276605805,
"volume_molar": 9.17257899524916,
"formula_full": "Pr8 Ni28",
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"updated_at": "2021-11-28T01:36:44.766000Z",
"spacegroup": 194
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{
"id": "mp-1177788",
"created_at": "2022-09-04T14:44:43.737111Z",
"structure_string": "Li2 V1 Fe1 O4\n1.0\n2.966627 0.000000 0.000000\n0.000000 5.211528 0.000000\n0.000000 1.819437 4.917051\nLi V Fe O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 Fe\n0.000000 0.274357 0.241155 O\n0.500000 0.268754 0.739137 O\n0.000000 0.725643 0.758845 O\n0.500000 0.731246 0.260863 O\n",
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"formula_full": "Li2 V1 Fe1 O4",
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{
"id": "mp-18917",
"created_at": "2022-09-04T14:44:43.991220Z",
"structure_string": "Na14 Fe6 O16\n1.0\n5.883734 0.024610 1.200192\n2.221827 7.552322 3.056752\n-0.015187 0.079406 11.518460\nNa Fe O\n14 6 16\ndirect\n0.499958 0.439131 0.280960 Na\n0.500043 0.560868 0.719040 Na\n0.873565 0.218184 0.663899 Na\n0.126434 0.781817 0.336102 Na\n0.375500 0.360235 0.566155 Na\n0.624500 0.639765 0.433845 Na\n0.721046 0.068427 0.472242 Na\n0.278954 0.931573 0.527757 Na\n0.304142 0.865795 0.047708 Na\n0.695856 0.134205 0.952292 Na\n0.270959 0.452683 0.050123 Na\n0.729039 0.547318 0.949878 Na\n0.541655 0.937195 0.780346 Na\n0.458345 0.062805 0.219654 Na\n0.815614 0.739286 0.148625 Fe\n0.043743 0.311456 0.362447 Fe\n0.956258 0.688544 0.637553 Fe\n0.058462 0.844790 0.846754 Fe\n0.941538 0.155210 0.153246 Fe\n0.184386 0.260714 0.851375 Fe\n0.061638 0.530508 0.224286 O\n0.679817 0.781038 0.555475 O\n0.793787 0.795425 0.970131 O\n0.206213 0.204576 0.029869 O\n0.097284 0.065482 0.842148 O\n0.902716 0.934518 0.157853 O\n0.760242 0.343991 0.463569 O\n0.239758 0.656009 0.536431 O\n0.511438 0.749201 0.227342 O\n0.488562 0.250799 0.772658 O\n0.646444 0.313292 0.116307 O\n0.320183 0.218962 0.444525 O\n0.353556 0.686708 0.883693 O\n0.052936 0.107300 0.311009 O\n0.947064 0.892700 0.688991 O\n0.938360 0.469492 0.775714 O\n",
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"elements": [
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{
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{
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{
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}
]
}