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{
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"results": [
{
"id": "mp-1221983",
"created_at": "2022-09-04T14:42:17.908144Z",
"structure_string": "Mg1 Mn1 Ni2 Sb2\n1.0\n-3.071271 -3.071271 0.000000\n0.000000 3.071271 -3.071271\n3.116996 -3.116996 -6.188268\nMg Mn Ni Sb\n1 1 2 2\ndirect\n0.996937 0.993873 0.009190 Mg\n0.502330 0.004660 0.493010 Mn\n0.247455 0.494911 0.257634 Ni\n0.750829 0.501658 0.747513 Ni\n0.870848 0.741696 0.387455 Sb\n0.381601 0.763202 0.855197 Sb\n",
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"Sb"
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"density": 6.237531585818795,
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"volume": 117.17552091313249,
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"formula_full": "Mg1 Mn1 Ni2 Sb2",
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"spacegroup": 160
},
{
"id": "mp-1188305",
"created_at": "2022-09-04T14:42:17.909109Z",
"structure_string": "La1 Ge12 Pt4\n1.0\n-4.382576 4.382576 4.382576\n4.382576 -4.382576 4.382576\n4.382576 4.382576 -4.382576\nLa Ge Pt\n1 12 4\ndirect\n0.000000 0.000000 0.000000 La\n0.354893 0.203121 0.848229 Ge\n0.645107 0.796879 0.151771 Ge\n0.645107 0.493336 0.848229 Ge\n0.354893 0.506664 0.151771 Ge\n0.203121 0.848228 0.354893 Ge\n0.796879 0.151771 0.645107 Ge\n0.493336 0.848229 0.645107 Ge\n0.506664 0.151771 0.354893 Ge\n0.848229 0.354893 0.203121 Ge\n0.151772 0.645107 0.796879 Ge\n0.848228 0.645107 0.493336 Ge\n0.151771 0.354893 0.506664 Ge\n0.000000 0.000000 0.500000 Pt\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 17,
"nelements": 3,
"elements": [
"La",
"Ge",
"Pt"
],
"chemical_system": "Ge-La-Pt",
"density": 8.832370544717328,
"density_atomic": 0.050489440925262724,
"volume": 336.7040650175617,
"volume_molar": 11.927525141176167,
"formula_full": "La1 Ge12 Pt4",
"formula_reduced": "La(Ge3Pt)4",
"formula_anonymous": "AB4C12",
"energy": -91.72170297,
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"updated_at": "2021-11-28T01:35:42.009000Z",
"spacegroup": 204
},
{
"id": "mp-1032698",
"created_at": "2022-09-04T14:42:17.927496Z",
"structure_string": "Mg6 Mn1 B1 O8\n1.0\n8.552296 0.000000 0.000000\n0.000000 4.252250 0.000000\n0.000000 0.000000 4.252250\nMg Mn B O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248334 0.000000 0.500000 Mg\n0.751666 0.000000 0.500000 Mg\n0.248334 0.500000 0.000000 Mg\n0.751666 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 B\n0.257287 0.000000 0.000000 O\n0.742713 0.000000 0.000000 O\n0.245254 0.500000 0.500000 O\n0.754746 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Mg-Mn-O",
"density": 3.6463935358960224,
"density_atomic": 0.10346648119728188,
"volume": 154.6394524569985,
"volume_molar": 5.82037843590858,
"formula_full": "Mg6 Mn1 B1 O8",
"formula_reduced": "Mg6MnBO8",
"formula_anonymous": "ABC6D8",
"energy": -104.26087387,
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"energy_uncorrected": -97.09687387,
"band_gap": 1.5297999999999998,
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"updated_at": "2021-11-28T01:35:43.001000Z",
"spacegroup": 123
},
{
"id": "mp-768203",
"created_at": "2022-09-04T14:42:17.930425Z",
"structure_string": "Be6 H12\n1.0\n-2.022947 3.794402 4.431499\n2.022947 -3.794402 4.431499\n2.022947 3.794402 -4.431499\nBe H\n6 12\ndirect\n0.250000 0.000000 0.250000 Be\n0.750000 0.000000 0.750000 Be\n0.167834 0.288603 0.120769 Be\n0.667834 0.047065 0.379231 Be\n0.332166 0.952935 0.620769 Be\n0.832166 0.711397 0.879231 Be\n0.564262 0.144738 0.886731 H\n0.258006 0.144738 0.580476 H\n0.758006 0.677531 0.613269 H\n0.935738 0.322469 0.080476 H\n0.684252 0.414736 0.730484 H\n0.184252 0.953769 0.769517 H\n0.315748 0.585264 0.269516 H\n0.815748 0.046231 0.230484 H\n0.064262 0.677531 0.919524 H\n0.241994 0.322469 0.386731 H\n0.741994 0.855262 0.419524 H\n0.435738 0.855262 0.113269 H\n",
"nsites": 18,
"nelements": 2,
"elements": [
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"H"
],
"chemical_system": "Be-H",
"density": 0.8075344425634196,
"density_atomic": 0.132292131201628,
"volume": 136.06251434989724,
"volume_molar": 4.552153408747784,
"formula_full": "Be6 H12",
"formula_reduced": "BeH2",
"formula_anonymous": "AB2",
"energy": -66.14615864,
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"energy_above_hull": null,
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"energy_uncorrected": -63.99815864,
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"updated_at": "2021-11-28T01:35:43.677000Z",
"spacegroup": 72
},
{
"id": "mp-1210254",
"created_at": "2022-09-04T14:42:17.933349Z",
"structure_string": "Ni4 O16 F8\n1.0\n5.372365 0.000000 0.000000\n0.000000 6.329703 0.000000\n0.000000 0.000000 11.432453\nNi O F\n4 16 8\ndirect\n0.301399 0.202473 0.124641 Ni\n0.698601 0.702473 0.875359 Ni\n0.698601 0.202473 0.624641 Ni\n0.301399 0.702473 0.375359 Ni\n0.073317 0.920076 0.150122 O\n0.926683 0.420076 0.849878 O\n0.926683 0.920076 0.650122 O\n0.073317 0.420076 0.349878 O\n0.591990 0.459409 0.108791 O\n0.408010 0.959409 0.891209 O\n0.408010 0.459409 0.608791 O\n0.591990 0.959409 0.391209 O\n0.610665 0.133381 0.439354 O\n0.389335 0.633381 0.560646 O\n0.389335 0.133381 0.939354 O\n0.610665 0.633381 0.060646 O\n0.185193 0.261156 0.315180 O\n0.814807 0.761156 0.684820 O\n0.814807 0.261156 0.815180 O\n0.185193 0.761156 0.184820 O\n0.561167 0.031767 0.165728 F\n0.438833 0.531767 0.834272 F\n0.438833 0.031767 0.665728 F\n0.561167 0.531767 0.334272 F\n0.047156 0.378738 0.088132 F\n0.952844 0.878738 0.911868 F\n0.952844 0.378738 0.588132 F\n0.047156 0.878738 0.411868 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ni",
"O",
"F"
],
"chemical_system": "F-Ni-O",
"density": 2.7453880722295962,
"density_atomic": 0.0720227604790653,
"volume": 388.7659930521366,
"volume_molar": 8.361441188789817,
"formula_full": "Ni4 O16 F8",
"formula_reduced": "Ni(O2F)2",
"formula_anonymous": "AB2C4",
"energy": -134.88394332,
"energy_per_atom": -4.817283689999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.352000Z",
"spacegroup": 29
},
{
"id": "mp-759644",
"created_at": "2022-09-04T14:42:17.937743Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n9.731757 0.000000 0.000000\n4.837633 8.488947 0.000000\n0.084839 0.095028 14.209959\nLi V P O\n6 6 16 58\ndirect\n0.306461 0.916369 0.444382 Li\n0.902775 0.331953 0.940485 Li\n0.916252 0.777205 0.444329 Li\n0.095070 0.672082 0.053350 Li\n0.683475 0.092243 0.558298 Li\n0.998731 0.999075 0.993511 Li\n0.001964 0.431512 0.743237 V\n0.001235 0.560804 0.252390 V\n0.433955 0.001839 0.240126 V\n0.564938 0.995945 0.761533 V\n0.436808 0.566790 0.750021 V\n0.563899 0.434052 0.251432 V\n0.306971 0.773070 0.158417 P\n0.318531 0.913238 0.659654 P\n0.770603 0.313858 0.655887 P\n0.671278 0.658559 0.869606 P\n0.662220 0.671995 0.366771 P\n0.911207 0.313820 0.159552 P\n0.088471 0.222420 0.340961 P\n0.783465 0.912654 0.157727 P\n0.215288 0.086161 0.841296 P\n0.907357 0.774844 0.660213 P\n0.088742 0.683393 0.839153 P\n0.341881 0.329189 0.632557 P\n0.331686 0.338672 0.131642 P\n0.229085 0.685129 0.344126 P\n0.680938 0.086420 0.339506 P\n0.693651 0.225176 0.841322 P\n0.236654 0.767855 0.428907 O\n0.344728 0.743776 0.669980 O\n0.192892 0.007798 0.924798 O\n0.345466 0.909988 0.165082 O\n0.463068 0.614907 0.169994 O\n0.522318 0.665496 0.823082 O\n0.618776 0.473624 0.674830 O\n0.797020 0.206997 0.923075 O\n0.739926 0.345873 0.172149 O\n0.517480 0.821154 0.322166 O\n0.477298 0.906485 0.684983 O\n0.657152 0.528340 0.321574 O\n0.671763 0.656479 0.973973 O\n0.662607 0.675862 0.471017 O\n0.818680 0.507903 0.828877 O\n0.620064 0.917568 0.168574 O\n0.673699 0.810211 0.827935 O\n0.912948 0.344611 0.664002 O\n0.007936 0.201391 0.245670 O\n0.999970 0.234621 0.427546 O\n0.980156 0.242237 0.067109 O\n0.910236 0.472320 0.177304 O\n0.816809 0.668776 0.325614 O\n0.080730 0.261564 0.834790 O\n0.899022 0.621080 0.679307 O\n0.739095 0.920217 0.666013 O\n0.199697 0.010570 0.743994 O\n0.254741 0.989259 0.567693 O\n0.751504 0.001863 0.430195 O\n0.259474 0.079663 0.334687 O\n0.096389 0.378147 0.319864 O\n0.919231 0.737657 0.164739 O\n0.185529 0.337645 0.676313 O\n0.085553 0.528522 0.824218 O\n0.016654 0.766078 0.929121 O\n0.987384 0.765673 0.569422 O\n0.998156 0.793666 0.749326 O\n0.083398 0.658859 0.341666 O\n0.327512 0.189176 0.172974 O\n0.378663 0.082310 0.832576 O\n0.183148 0.490542 0.174221 O\n0.324475 0.347863 0.027519 O\n0.340362 0.331785 0.528357 O\n0.345219 0.472521 0.679182 O\n0.521904 0.093639 0.317451 O\n0.485075 0.178112 0.675485 O\n0.260963 0.650525 0.829488 O\n0.204790 0.792817 0.252134 O\n0.207305 0.787628 0.075759 O\n0.381046 0.525235 0.324998 O\n0.479757 0.333215 0.177594 O\n0.539103 0.384087 0.831893 O\n0.652784 0.089765 0.835412 O\n0.803769 0.991957 0.074165 O\n0.799567 0.989785 0.255066 O\n0.655719 0.255161 0.333495 O\n0.764341 0.232194 0.570493 O\n0.794439 0.203818 0.746770 O\n",
"nsites": 86,
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"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.504901275003671,
"density_atomic": 0.07325892610959928,
"volume": 1173.9183819230354,
"volume_molar": 8.220350856618557,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -656.55869899,
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"spacegroup": 1
},
{
"id": "mp-1111313",
"created_at": "2022-09-04T14:42:17.939490Z",
"structure_string": "Na2 V1 Ag1 F6\n1.0\n6.089317 0.000000 0.000000\n3.044659 5.273503 0.000000\n3.044659 1.757834 4.971906\nNa V Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Ag\n0.225881 0.774119 0.225881 F\n0.774119 0.774119 0.225881 F\n0.774119 0.225881 0.774119 F\n0.774119 0.225881 0.225881 F\n0.225881 0.774119 0.774119 F\n0.225881 0.225881 0.774119 F\n",
"nsites": 10,
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"elements": [
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"Ag",
"F"
],
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"density": 3.3154998118780736,
"density_atomic": 0.06263387916306559,
"volume": 159.65800192520845,
"volume_molar": 9.614829610539564,
"formula_full": "Na2 V1 Ag1 F6",
"formula_reduced": "Na2VAgF6",
"formula_anonymous": "ABC2D6",
"energy": -51.28480642,
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"updated_at": "2021-11-28T01:35:42.648000Z",
"spacegroup": 225
},
{
"id": "mp-540033",
"created_at": "2022-09-04T14:42:17.951383Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n5.167478 0.000000 0.000000\n0.000000 8.411975 0.000000\n0.000000 6.262863 12.368341\nLi Mn P O\n4 4 8 28\ndirect\n0.003535 0.939538 0.189359 Li\n0.996465 0.939538 0.689359 Li\n0.461059 0.503417 0.582288 Li\n0.538941 0.503417 0.082288 Li\n0.519378 0.234057 0.515018 Mn\n0.480622 0.234057 0.015018 Mn\n0.000326 0.767806 0.974275 Mn\n0.999674 0.767806 0.474275 Mn\n0.483857 0.809377 0.618552 P\n0.035118 0.190041 0.383530 P\n0.022959 0.328252 0.140717 P\n0.516143 0.809377 0.118552 P\n0.964882 0.190041 0.883530 P\n0.509202 0.674601 0.356477 P\n0.490798 0.674601 0.856477 P\n0.977041 0.328252 0.640717 P\n0.692432 0.799533 0.865189 O\n0.920183 0.518464 0.068015 O\n0.368620 0.724379 0.058369 O\n0.079817 0.518464 0.568015 O\n0.443990 0.484113 0.441763 O\n0.010122 0.326971 0.256662 O\n0.066208 0.012398 0.891020 O\n0.321356 0.179895 0.414606 O\n0.865436 0.270417 0.437687 O\n0.393333 0.982957 0.109762 O\n0.307568 0.799533 0.365189 O\n0.808214 0.825216 0.095938 O\n0.191786 0.825216 0.595938 O\n0.311373 0.303051 0.123394 O\n0.208807 0.728616 0.856441 O\n0.933792 0.012398 0.391020 O\n0.688627 0.303051 0.623394 O\n0.791193 0.728616 0.356441 O\n0.606667 0.982957 0.609762 O\n0.468576 0.666198 0.243068 O\n0.989878 0.326971 0.756662 O\n0.556010 0.484113 0.941763 O\n0.631380 0.724379 0.558369 O\n0.134564 0.270417 0.937687 O\n0.151821 0.187079 0.636556 O\n0.531424 0.666198 0.743068 O\n0.678644 0.179895 0.914606 O\n0.848179 0.187079 0.136556 O\n",
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"elements": [
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"formula_full": "Li4 Mn4 P8 O28",
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},
{
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