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{
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"results": [
{
"id": "mp-1215871",
"created_at": "2022-09-04T14:42:52.427310Z",
"structure_string": "Zn2 Mo2 N1 O10\n1.0\n3.133169 5.080659 0.000000\n-3.133169 5.080659 0.000000\n0.000000 3.621196 7.008008\nZn Mo N O\n2 2 1 10\ndirect\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.087858 0.087858 0.725897 Mo\n0.912142 0.912142 0.274103 Mo\n0.500000 0.500000 0.500000 N\n0.203260 0.737766 0.812830 O\n0.224121 0.224121 0.822229 O\n0.737766 0.203260 0.812830 O\n0.796740 0.262234 0.187170 O\n0.775879 0.775879 0.177771 O\n0.262234 0.796740 0.187170 O\n0.298458 0.298458 0.115975 O\n0.701542 0.701542 0.884025 O\n0.176958 0.176958 0.477249 O\n0.823042 0.823042 0.522751 O\n",
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"Mo",
"N",
"O"
],
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"density_atomic": 0.06722995279428347,
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"formula_full": "Zn2 Mo2 N1 O10",
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"updated_at": "2021-11-28T01:35:53.061000Z",
"spacegroup": 12
},
{
"id": "mp-1233848",
"created_at": "2022-09-04T14:42:52.430097Z",
"structure_string": "La2 Mg1 Co2 Sb2 Pb2 O12\n1.0\n5.696736 0.046360 0.106024\n0.042792 6.157090 -0.096588\n0.167082 -0.142075 8.517615\nLa Mg Co Sb Pb O\n2 1 2 2 2 12\ndirect\n0.516411 0.457498 0.767836 La\n0.048973 0.106288 0.217971 La\n0.908203 0.693482 0.418006 Mg\n0.057407 0.356616 0.574535 Co\n0.504611 0.004364 0.956478 Co\n0.992083 0.528838 0.996226 Sb\n0.493212 0.009560 0.507184 Sb\n0.461416 0.581662 0.223218 Pb\n0.964152 0.973549 0.770132 Pb\n0.698216 0.940064 0.311560 O\n0.091099 0.541969 0.764492 O\n0.369828 0.073068 0.729384 O\n0.923447 0.491927 0.230460 O\n0.213403 0.847124 0.418727 O\n0.688910 0.696098 0.968066 O\n0.745874 0.223428 0.577719 O\n0.281402 0.333960 0.025108 O\n0.312873 0.268375 0.424375 O\n0.805407 0.250819 0.961296 O\n0.649782 0.735689 0.581225 O\n0.178050 0.802287 0.042668 O\n",
"nsites": 21,
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],
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"density": 7.063114351671233,
"density_atomic": 0.07033938666519889,
"volume": 298.5525037338712,
"volume_molar": 8.561548579694277,
"formula_full": "La2 Mg1 Co2 Sb2 Pb2 O12",
"formula_reduced": "La2MgCo2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -145.07548630000002,
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"updated_at": "2021-11-28T01:36:00.549000Z",
"spacegroup": 1
},
{
"id": "mp-850001",
"created_at": "2022-09-04T14:42:56.077988Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n-9.755203 0.000000 0.000000\n4.876445 8.495799 0.000000\n-0.005175 -0.043593 -14.018272\nLi V P O\n10 6 16 58\ndirect\n0.772714 0.086763 0.442126 Li\n0.904503 0.676731 0.442750 Li\n0.764419 0.662532 0.937264 Li\n0.332726 0.094782 0.938882 Li\n0.318739 0.226177 0.440681 Li\n0.670109 0.906564 0.058241 Li\n0.236168 0.337274 0.058272 Li\n0.091621 0.322860 0.562651 Li\n0.225919 0.903318 0.560172 Li\n0.997257 0.997855 0.995322 Li\n0.568336 0.569367 0.745138 V\n0.433612 0.434535 0.253249 V\n0.567182 0.000158 0.249716 V\n0.434301 0.999126 0.749333 V\n0.995413 0.431942 0.758230 V\n0.003563 0.568653 0.242799 V\n0.916836 0.223656 0.158948 P\n0.772441 0.089321 0.660219 P\n0.912478 0.679457 0.656332 P\n0.663485 0.335570 0.872348 P\n0.671027 0.334703 0.369529 P\n0.770912 0.685540 0.156911 P\n0.684981 0.771559 0.341265 P\n0.315131 0.089444 0.156753 P\n0.686867 0.911492 0.843130 P\n0.319963 0.230641 0.657754 P\n0.229600 0.315457 0.840717 P\n0.327124 0.662826 0.631819 P\n0.335055 0.665077 0.127403 P\n0.085458 0.320456 0.345019 P\n0.228845 0.910391 0.339206 P\n0.084360 0.778163 0.840826 P\n0.997767 0.248339 0.435697 O\n0.920293 0.257957 0.665749 O\n0.777187 0.986333 0.933354 O\n0.745678 0.083193 0.158488 O\n0.916712 0.382266 0.169046 O\n0.811420 0.328814 0.826124 O\n0.905823 0.521356 0.678850 O\n0.991896 0.790111 0.922385 O\n0.916796 0.661031 0.164935 O\n0.674625 0.185844 0.329496 O\n0.620518 0.099671 0.679965 O\n0.817020 0.483473 0.322441 O\n0.673357 0.340395 0.978617 O\n0.681205 0.342480 0.475767 O\n0.676934 0.489910 0.831443 O\n0.471576 0.090336 0.169831 O\n0.510446 0.189558 0.833352 O\n0.746700 0.658270 0.658965 O\n0.788442 0.798462 0.244750 O\n0.771304 0.761269 0.425257 O\n0.779549 0.773033 0.066334 O\n0.618945 0.529317 0.169799 O\n0.514662 0.327328 0.333006 O\n0.661906 0.742550 0.836151 O\n0.481158 0.377093 0.676153 O\n0.334788 0.080713 0.656726 O\n0.793710 0.000660 0.750582 O\n0.765880 0.011147 0.568378 O\n0.239463 0.998187 0.429633 O\n0.661734 0.916880 0.341712 O\n0.522881 0.620111 0.323240 O\n0.340305 0.259138 0.166119 O\n0.477678 0.669450 0.674600 O\n0.384483 0.469179 0.830682 O\n0.219801 0.222177 0.929290 O\n0.241144 0.243612 0.568454 O\n0.207280 0.206790 0.748484 O\n0.250753 0.335295 0.343991 O\n0.488928 0.810946 0.166298 O\n0.530678 0.911539 0.831696 O\n0.323117 0.511121 0.167893 O\n0.324428 0.660858 0.021385 O\n0.314846 0.651873 0.525669 O\n0.179485 0.513612 0.678004 O\n0.378753 0.898902 0.321249 O\n0.323151 0.813413 0.669450 O\n0.085795 0.342607 0.837383 O\n0.989747 0.203566 0.258151 O\n0.010858 0.214099 0.077722 O\n0.096434 0.479628 0.321714 O\n0.187933 0.671656 0.175259 O\n0.083826 0.619491 0.831973 O\n0.256176 0.917751 0.840607 O\n0.228206 0.017702 0.065680 O\n0.206136 0.998425 0.248587 O\n0.080167 0.743682 0.338366 O\n0.001376 0.751977 0.565753 O\n0.010574 0.797696 0.742403 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5706900959921803,
"density_atomic": 0.07746534988099524,
"volume": 1161.809765763156,
"volume_molar": 7.773979939742617,
"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
"formula_anonymous": "A3B5C8D29",
"energy": -682.79410234,
"energy_per_atom": -7.586601137111111,
"energy_above_hull": null,
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"band_gap": 0.8751000000000001,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.376000Z",
"spacegroup": 1
},
{
"id": "mp-1211505",
"created_at": "2022-09-04T14:42:52.516159Z",
"structure_string": "Li3 U3 Br12\n1.0\n3.673896 -6.363375 0.000000\n3.673896 6.363375 0.000000\n0.000000 0.000000 12.723811\nLi U Br\n3 3 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.666667 0.333333 0.500000 Li\n0.333333 0.666667 0.500000 Li\n0.666667 0.333333 0.000000 U\n0.333333 0.666667 0.000000 U\n0.000000 0.000000 0.500000 U\n0.332965 0.332965 0.617602 Br\n0.667035 0.667035 0.382398 Br\n0.667035 0.000000 0.617602 Br\n0.332965 0.000000 0.382398 Br\n0.000000 0.667035 0.617602 Br\n0.000000 0.332965 0.382398 Br\n0.320115 0.320115 0.123342 Br\n0.679885 0.679885 0.876658 Br\n0.679885 0.000000 0.123342 Br\n0.320115 0.000000 0.876658 Br\n0.000000 0.679885 0.123342 Br\n0.000000 0.320115 0.876658 Br\n",
"nsites": 18,
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"elements": [
"Li",
"U",
"Br"
],
"chemical_system": "Br-Li-U",
"density": 4.727579132425494,
"density_atomic": 0.030255959096829405,
"volume": 594.9241252737635,
"volume_molar": 19.903982355102652,
"formula_full": "Li3 U3 Br12",
"formula_reduced": "LiUBr4",
"formula_anonymous": "ABC4",
"energy": -90.45961372,
"energy_per_atom": -5.025534095555555,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:55.548000Z",
"spacegroup": 162
},
{
"id": "mp-1343591",
"created_at": "2022-09-04T14:42:49.182933Z",
"structure_string": "Y4 Mn6 O18\n1.0\n1.993827 -6.687782 0.000000\n1.993827 6.687782 0.000000\n0.000000 0.000000 12.477417\nY Mn O\n4 6 18\ndirect\n0.027082 0.972918 0.517698 Y\n0.299571 0.700429 0.480177 Y\n0.972918 0.027082 0.017698 Y\n0.700429 0.299571 0.980177 Y\n0.139717 0.860283 0.238195 Mn\n0.803685 0.196315 0.248066 Mn\n0.469173 0.530827 0.266188 Mn\n0.530827 0.469173 0.766188 Mn\n0.196315 0.803685 0.748066 Mn\n0.860283 0.139717 0.738195 Mn\n0.529115 0.470885 0.615937 O\n0.177246 0.822754 0.599555 O\n0.866406 0.133594 0.586618 O\n0.133594 0.866406 0.086618 O\n0.822754 0.177246 0.099555 O\n0.470885 0.529115 0.115937 O\n0.150622 0.849378 0.388709 O\n0.797263 0.202737 0.394398 O\n0.467001 0.532999 0.416829 O\n0.532999 0.467001 0.916829 O\n0.202737 0.797263 0.894398 O\n0.849378 0.150622 0.888709 O\n0.023261 0.976739 0.757656 O\n0.692395 0.307605 0.756355 O\n0.346881 0.653119 0.733617 O\n0.976739 0.023261 0.257656 O\n0.653119 0.346881 0.233617 O\n0.307605 0.692395 0.256355 O\n",
"nsites": 28,
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"elements": [
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"Mn",
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],
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"density": 4.856743521873639,
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"formula_full": "Y4 Mn6 O18",
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"energy": -236.85957599,
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"spacegroup": 36
},
{
"id": "mp-777638",
"created_at": "2022-09-04T14:42:56.813626Z",
"structure_string": "Fe10 O11 F9\n1.0\n15.374159 0.000000 0.000000\n0.000000 4.735550 0.000000\n0.000000 0.194545 4.746614\nFe O F\n10 11 9\ndirect\n0.397011 0.999214 0.985279 Fe\n0.602989 0.999214 0.985279 Fe\n0.799414 0.957168 0.998288 Fe\n0.000000 0.955488 0.989275 Fe\n0.200586 0.957168 0.998288 Fe\n0.500000 0.497957 0.490511 Fe\n0.897128 0.537948 0.497552 Fe\n0.691258 0.535151 0.511426 Fe\n0.102872 0.537948 0.497552 Fe\n0.308742 0.535151 0.511426 Fe\n0.696936 0.810134 0.810523 O\n0.898576 0.798456 0.809017 O\n0.101424 0.798456 0.809017 O\n0.303064 0.810134 0.810523 O\n0.408116 0.698723 0.297580 O\n0.591884 0.698723 0.297580 O\n0.794601 0.690357 0.316171 O\n0.000000 0.691095 0.311595 O\n0.205399 0.690357 0.316171 O\n0.406675 0.309578 0.687591 O\n0.593325 0.309578 0.687591 O\n0.500000 0.813392 0.799001 F\n0.796610 0.299675 0.705500 F\n0.000000 0.297896 0.701682 F\n0.203390 0.299675 0.705500 F\n0.500000 0.190567 0.179778 F\n0.897670 0.192233 0.198828 F\n0.698630 0.198164 0.196322 F\n0.301370 0.198164 0.196322 F\n0.102330 0.192233 0.198828 F\n",
"nsites": 30,
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"elements": [
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"F"
],
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"density": 4.350686609778474,
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"volume": 345.5777005351003,
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"formula_full": "Fe10 O11 F9",
"formula_reduced": "Fe10O11F9",
"formula_anonymous": "A9B10C11",
"energy": -215.28839916,
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"updated_at": "2021-11-28T01:36:01.699000Z",
"spacegroup": 6
},
{
"id": "mp-735600",
"created_at": "2022-09-04T14:42:56.141827Z",
"structure_string": "Sr4 Co8 H8 Se16 O48\n1.0\n5.380261 0.000000 0.000000\n0.000000 14.053170 0.000000\n0.000000 12.904159 15.073504\nSr Co H Se O\n4 8 8 16 48\ndirect\n0.459154 0.500000 0.750000 Sr\n0.540846 0.500000 0.250000 Sr\n0.671481 0.000000 0.750000 Sr\n0.328519 0.000000 0.250000 Sr\n0.047057 0.247680 0.254855 Co\n0.952943 0.752320 0.745145 Co\n0.047057 0.752320 0.245145 Co\n0.952943 0.247680 0.754855 Co\n0.405560 0.749754 0.496583 Co\n0.594440 0.250246 0.503417 Co\n0.405560 0.250246 0.003417 Co\n0.594440 0.749754 0.996583 Co\n0.776037 0.748331 0.618034 H\n0.223963 0.251669 0.381966 H\n0.776037 0.251669 0.881966 H\n0.223963 0.748331 0.118034 H\n0.115209 0.243197 0.629328 H\n0.884791 0.756803 0.370672 H\n0.115209 0.756803 0.870672 H\n0.884791 0.243197 0.129328 H\n0.918794 0.566298 0.591894 Se\n0.081206 0.433702 0.408106 Se\n0.918794 0.433702 0.908106 Se\n0.081206 0.566298 0.091894 Se\n0.104842 0.075179 0.589728 Se\n0.895158 0.924821 0.410272 Se\n0.104842 0.924821 0.910272 Se\n0.895158 0.075179 0.089728 Se\n0.425543 0.853291 0.615356 Se\n0.574457 0.146709 0.384644 Se\n0.425543 0.146709 0.884644 Se\n0.574457 0.853291 0.115356 Se\n0.479372 0.352772 0.621512 Se\n0.520628 0.647228 0.378488 Se\n0.479372 0.647228 0.878488 Se\n0.520628 0.352772 0.121512 Se\n0.205223 0.602460 0.609207 O\n0.794777 0.397540 0.390793 O\n0.205223 0.397540 0.890793 O\n0.794777 0.602460 0.109207 O\n0.842456 0.430337 0.697896 O\n0.157544 0.569663 0.302104 O\n0.842456 0.569663 0.802104 O\n0.157544 0.430337 0.197896 O\n0.717693 0.667889 0.588655 O\n0.282307 0.332111 0.411345 O\n0.717693 0.332111 0.911345 O\n0.282307 0.667889 0.088655 O\n0.382584 0.109955 0.614404 O\n0.617416 0.890045 0.385596 O\n0.382584 0.890045 0.885596 O\n0.617416 0.109955 0.114404 O\n0.020631 0.935439 0.692469 O\n0.979369 0.064561 0.307531 O\n0.020631 0.064561 0.807531 O\n0.979369 0.935439 0.192469 O\n0.909884 0.174768 0.588964 O\n0.090116 0.825232 0.411036 O\n0.909884 0.825232 0.911036 O\n0.090116 0.174768 0.088964 O\n0.362811 0.869851 0.524635 O\n0.637189 0.130149 0.475365 O\n0.362811 0.130149 0.975365 O\n0.637189 0.869851 0.024635 O\n0.286813 0.715233 0.702673 O\n0.713187 0.284767 0.297327 O\n0.286813 0.284767 0.797327 O\n0.713187 0.715233 0.202673 O\n0.759226 0.805581 0.633017 O\n0.240774 0.194419 0.366983 O\n0.759226 0.194419 0.866983 O\n0.240774 0.805581 0.133017 O\n0.538996 0.369389 0.530867 O\n0.461004 0.630611 0.469133 O\n0.538996 0.630611 0.969133 O\n0.461004 0.369389 0.030867 O\n0.624131 0.217007 0.708123 O\n0.375869 0.782993 0.291877 O\n0.624131 0.782993 0.791877 O\n0.375869 0.217007 0.208123 O\n0.144977 0.301136 0.641535 O\n0.855023 0.698864 0.358465 O\n0.144977 0.698864 0.858465 O\n0.855023 0.301136 0.141535 O\n",
"nsites": 84,
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"elements": [
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"Co",
"H",
"Se",
"O"
],
"chemical_system": "Co-H-O-Se-Sr",
"density": 4.168950528543391,
"density_atomic": 0.07370338283202818,
"volume": 1139.7034542015265,
"volume_molar": 8.170779316499768,
"formula_full": "Sr4 Co8 H8 Se16 O48",
"formula_reduced": "SrCo2H2(SeO3)4",
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"energy": -500.27365636,
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