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{
"id": "mp-867783",
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{
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"spacegroup": 225
},
{
"id": "mp-780097",
"created_at": "2022-09-04T14:40:16.050779Z",
"structure_string": "Fe6 O4 F8\n1.0\n3.520048 4.510182 0.000000\n-3.520048 4.510182 0.000000\n0.000000 2.705235 6.719230\nFe O F\n6 4 8\ndirect\n0.668094 0.668094 0.838253 Fe\n0.352589 0.352589 0.672268 Fe\n0.647411 0.647411 0.327732 Fe\n0.331906 0.331906 0.161747 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.226848 0.226848 0.963715 O\n0.575583 0.575583 0.626455 O\n0.773152 0.773152 0.036285 O\n0.424417 0.424417 0.373545 O\n0.630330 0.038214 0.670904 F\n0.961786 0.369670 0.329096 F\n0.895496 0.895496 0.300330 F\n0.104504 0.104504 0.699670 F\n0.369670 0.961786 0.329096 F\n0.038214 0.630330 0.670904 F\n0.707062 0.292938 0.000000 F\n0.292938 0.707062 0.000000 F\n",
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"formula_full": "Fe6 O4 F8",
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{
"id": "mp-1039383",
"created_at": "2022-09-04T14:40:16.051200Z",
"structure_string": "Ca2 Mg6\n1.0\n3.404289 -5.896402 0.000000\n3.404289 5.896402 0.000000\n0.000000 0.000000 5.381504\nCa Mg\n2 6\ndirect\n0.333333 0.666667 0.250000 Ca\n0.666667 0.333333 0.750000 Ca\n0.839550 0.160450 0.250000 Mg\n0.839550 0.679099 0.250000 Mg\n0.320901 0.160450 0.250000 Mg\n0.679099 0.839550 0.750000 Mg\n0.160450 0.839550 0.750000 Mg\n0.160450 0.320901 0.750000 Mg\n",
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"formula_anonymous": "AB3",
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},
{
"id": "mp-22435",
"created_at": "2022-09-04T14:40:16.061371Z",
"structure_string": "Ce1 B1 Pt3\n1.0\n3.977593 0.000000 0.000000\n0.000000 3.977593 0.000000\n0.000000 0.000000 5.212601\nCe B Pt\n1 1 3\ndirect\n0.000000 0.000000 0.979304 Ce\n0.500000 0.500000 0.711928 B\n0.000000 0.500000 0.514646 Pt\n0.500000 0.500000 0.121375 Pt\n0.500000 0.000000 0.514646 Pt\n",
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"formula_full": "Ce1 B1 Pt3",
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"energy": -35.20589156,
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"updated_at": "2021-11-28T01:34:54.329000Z",
"spacegroup": 99
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{
"id": "mp-1216348",
"created_at": "2022-09-04T14:40:16.066044Z",
"structure_string": "V1 Cr1 Mo1\n1.0\n-1.508964 -1.539916 1.539916\n-1.508964 1.539916 -1.539916\n1.508964 -4.414092 -4.414092\nV Cr Mo\n1 1 1\ndirect\n0.340614 0.340614 0.681229 V\n0.995730 0.995730 0.991460 Cr\n0.663656 0.663656 0.327310 Mo\n",
"nsites": 3,
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"updated_at": "2021-11-28T01:34:51.895000Z",
"spacegroup": 42
},
{
"id": "mp-1176628",
"created_at": "2022-09-04T14:40:16.070347Z",
"structure_string": "Li2 Mn2 F8\n1.0\n5.554890 0.000000 0.000000\n0.000000 4.640812 0.000000\n0.000000 0.475314 5.316593\nLi Mn F\n2 2 8\ndirect\n0.354646 0.500000 0.750000 Li\n0.645354 0.500000 0.250000 Li\n0.845287 0.000000 0.750000 Mn\n0.154713 0.000000 0.250000 Mn\n0.097864 0.772658 0.911265 F\n0.902136 0.772658 0.411265 F\n0.619105 0.744396 0.901646 F\n0.380895 0.744396 0.401646 F\n0.619105 0.255604 0.598354 F\n0.380895 0.255604 0.098354 F\n0.097864 0.227342 0.588735 F\n0.902136 0.227342 0.088735 F\n",
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"density": 3.3408300771224564,
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"volume": 137.0575151730361,
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"formula_full": "Li2 Mn2 F8",
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{
"id": "mp-707838",
"created_at": "2022-09-04T14:40:16.072919Z",
"structure_string": "Ca3 Be2 P4 H10 O20\n1.0\n7.105837 0.000000 0.000000\n-0.814634 7.335360 0.000000\n-0.599492 -1.748719 7.573261\nCa Be P H O\n3 2 4 10 20\ndirect\n0.022725 0.290245 0.606443 Ca\n0.977275 0.709755 0.393557 Ca\n0.000000 0.000000 0.000000 Ca\n0.516338 0.268457 0.581779 Be\n0.483662 0.731543 0.418221 Be\n0.318054 0.958436 0.698020 P\n0.681946 0.041564 0.301980 P\n0.728320 0.644991 0.698261 P\n0.271680 0.355009 0.301739 P\n0.506726 0.848291 0.876393 H\n0.493274 0.151709 0.123607 H\n0.365721 0.487069 0.825185 H\n0.634279 0.512931 0.174815 H\n0.279277 0.363027 0.949548 H\n0.720723 0.636973 0.050452 H\n0.716761 0.186037 0.822241 H\n0.283239 0.813963 0.177759 H\n0.828715 0.353007 0.961588 H\n0.171285 0.646993 0.038412 H\n0.117561 0.014947 0.713710 O\n0.882439 0.985053 0.286290 O\n0.367798 0.867754 0.860128 O\n0.632202 0.132246 0.139872 O\n0.307131 0.805180 0.525244 O\n0.692869 0.194820 0.474756 O\n0.473855 0.124497 0.711722 O\n0.526145 0.875503 0.288278 O\n0.926548 0.586615 0.669108 O\n0.073452 0.413385 0.330892 O\n0.678557 0.737752 0.540516 O\n0.321443 0.262248 0.459484 O\n0.728735 0.790109 0.875712 O\n0.271265 0.209891 0.124288 O\n0.576500 0.478551 0.702009 O\n0.423500 0.521449 0.297991 O\n0.246303 0.449823 0.874306 O\n0.753697 0.550177 0.125694 O\n0.848892 0.241878 0.870696 O\n0.151108 0.758122 0.129304 O\n",
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{
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{
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"structure_string": "Th1 U1 Te2\n1.0\n4.418165 0.000000 0.000000\n0.000000 4.418165 0.000000\n0.000000 0.000000 6.250437\nTh U Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n",
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{
"id": "mp-767781",
"created_at": "2022-09-04T14:40:16.053346Z",
"structure_string": "Sr16 Mn8 O29\n1.0\n6.903444 0.000000 0.000000\n-2.529463 10.077315 0.000000\n-0.007251 -0.018861 10.980169\nSr Mn O\n16 8 29\ndirect\n0.212262 0.931311 0.999326 Sr\n0.229904 0.920762 0.499704 Sr\n0.020958 0.317287 0.253102 Sr\n0.040086 0.332406 0.756981 Sr\n0.285230 0.580583 0.992528 Sr\n0.287647 0.570098 0.499163 Sr\n0.518651 0.813754 0.242251 Sr\n0.538916 0.824778 0.748617 Sr\n0.462828 0.168839 0.254800 Sr\n0.481162 0.184959 0.757462 Sr\n0.711240 0.429573 0.501371 Sr\n0.729119 0.431395 0.997021 Sr\n0.961033 0.666363 0.241456 Sr\n0.965356 0.681539 0.748088 Sr\n0.767920 0.075937 0.504373 Sr\n0.788245 0.071029 0.001813 Sr\n0.002716 0.999891 0.748861 Mn\n0.245063 0.249258 0.499800 Mn\n0.254057 0.251417 0.999470 Mn\n0.498438 0.499360 0.248442 Mn\n0.502259 0.502096 0.751632 Mn\n0.747673 0.749437 0.998603 Mn\n0.754632 0.750465 0.499490 Mn\n0.997419 0.999145 0.251979 Mn\n0.219435 0.911824 0.257048 O\n0.005477 0.320571 0.510690 O\n0.246482 0.931174 0.739573 O\n0.030354 0.338420 0.009627 O\n0.253779 0.566096 0.238496 O\n0.263436 0.581003 0.747727 O\n0.100327 0.102292 0.397676 O\n0.134254 0.130507 0.859291 O\n0.136504 0.137247 0.129631 O\n0.510033 0.831815 0.998244 O\n0.531922 0.836996 0.489481 O\n0.367159 0.365967 0.633668 O\n0.366518 0.369244 0.361801 O\n0.389905 0.386998 0.889400 O\n0.610106 0.610260 0.113064 O\n0.621435 0.619337 0.624373 O\n0.629033 0.635076 0.866887 O\n0.639893 0.639184 0.369607 O\n0.467776 0.164843 0.510246 O\n0.498105 0.180163 0.011450 O\n0.875736 0.876203 0.880718 O\n0.862325 0.865820 0.135115 O\n0.894214 0.891743 0.607868 O\n0.722461 0.409969 0.243087 O\n0.739642 0.424775 0.752153 O\n0.983516 0.672885 0.997324 O\n0.754442 0.065638 0.261058 O\n0.997410 0.679075 0.489190 O\n0.777902 0.087700 0.742773 O\n",
"nsites": 53,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"O"
],
"chemical_system": "Mn-O-Sr",
"density": 5.011607292529025,
"density_atomic": 0.06938350015538033,
"volume": 763.8703709283844,
"volume_molar": 8.679499804007817,
"formula_full": "Sr16 Mn8 O29",
"formula_reduced": "Sr16Mn8O29",
"formula_anonymous": "A8B16C29",
"energy": -389.14603835,
"energy_per_atom": -7.342378082075472,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.87903835,
"band_gap": 0.3805,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.037000Z",
"spacegroup": 1
},
{
"id": "mp-1207560",
"created_at": "2022-09-04T14:40:16.061214Z",
"structure_string": "Zr12 Mn2 Cl28\n1.0\n6.564699 -7.430943 0.000000\n6.564699 7.430943 0.000000\n0.000000 0.000000 11.994460\nZr Mn Cl\n12 2 28\ndirect\n0.951807 0.193142 0.121669 Zr\n0.048193 0.806858 0.878331 Zr\n0.548193 0.306858 0.621669 Zr\n0.693142 0.451807 0.378331 Zr\n0.451807 0.693142 0.378331 Zr\n0.306858 0.548193 0.621669 Zr\n0.806858 0.048193 0.878331 Zr\n0.193142 0.951807 0.121669 Zr\n0.350831 0.350831 0.393367 Zr\n0.649169 0.649169 0.606633 Zr\n0.149169 0.149169 0.893367 Zr\n0.850831 0.850831 0.106633 Zr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.291156 0.533632 0.256621 Cl\n0.708844 0.466368 0.743379 Cl\n0.208844 0.966368 0.756621 Cl\n0.033632 0.791156 0.243379 Cl\n0.791156 0.033632 0.243379 Cl\n0.966368 0.208844 0.756621 Cl\n0.466368 0.708844 0.743379 Cl\n0.533632 0.291156 0.256621 Cl\n0.117734 0.359918 0.010840 Cl\n0.882266 0.640082 0.989160 Cl\n0.382266 0.140082 0.510840 Cl\n0.859918 0.617734 0.489160 Cl\n0.617734 0.859918 0.489160 Cl\n0.140082 0.382266 0.510840 Cl\n0.640082 0.882266 0.989160 Cl\n0.359918 0.117734 0.010840 Cl\n0.902788 0.402788 0.250000 Cl\n0.097212 0.597212 0.750000 Cl\n0.597212 0.097212 0.750000 Cl\n0.402788 0.902788 0.250000 Cl\n0.753109 0.246891 0.000000 Cl\n0.246891 0.753109 0.000000 Cl\n0.746891 0.253109 0.500000 Cl\n0.253109 0.746891 0.500000 Cl\n0.154282 0.154282 0.260028 Cl\n0.845718 0.845718 0.739972 Cl\n0.345718 0.345718 0.760028 Cl\n0.654282 0.654282 0.239972 Cl\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"Cl"
],
"chemical_system": "Cl-Mn-Zr",
"density": 3.1178753540427344,
"density_atomic": 0.03589052790793835,
"volume": 1170.2251944505488,
"volume_molar": 16.779192480665653,
"formula_full": "Zr12 Mn2 Cl28",
"formula_reduced": "Zr6MnCl14",
"formula_anonymous": "AB6C14",
"energy": -258.01022791,
"energy_per_atom": -6.14310066452381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.81822791,
"band_gap": 0.1595999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.992338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.130000Z",
"spacegroup": 64
}
]
}