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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=12099",
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"results": [
{
"id": "mp-1177585",
"created_at": "2022-09-04T14:40:04.723548Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.559077 0.000000 0.000000\n0.065752 8.840861 0.000000\n0.533624 0.030229 12.374199\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.007593 0.998397 0.001324 Li\n0.987444 0.109756 0.246816 Li\n0.001679 0.996574 0.505752 Li\n0.025096 0.893352 0.742372 Li\n0.281685 0.811446 0.047217 Li\n0.272373 0.191545 0.561986 Li\n0.510239 0.515400 0.003424 Li\n0.505146 0.404933 0.264990 Li\n0.509262 0.493769 0.503051 Li\n0.502730 0.597307 0.757217 Li\n0.710877 0.799436 0.443790 Li\n0.736959 0.192368 0.937367 Li\n0.288532 0.005708 0.854969 Mn\n0.714790 0.997643 0.643188 Mn\n0.792032 0.499628 0.354285 Mn\n0.790831 0.498203 0.854374 Mn\n0.211096 0.500631 0.144576 V\n0.216335 0.499400 0.643935 V\n0.284787 0.997523 0.355299 V\n0.714882 0.002782 0.141650 V\n0.997218 0.804591 0.250111 P\n0.009587 0.195750 0.748690 P\n0.164912 0.354572 0.395799 P\n0.155013 0.643624 0.892923 P\n0.345558 0.147257 0.105907 P\n0.346108 0.846792 0.596671 P\n0.495197 0.710794 0.247548 P\n0.508543 0.290510 0.747914 P\n0.648518 0.141255 0.397977 P\n0.643532 0.858896 0.897150 P\n0.837930 0.359723 0.105059 P\n0.839275 0.642460 0.609573 P\n0.002375 0.421987 0.114456 O\n0.005878 0.581906 0.609837 O\n0.071678 0.919420 0.331232 O\n0.082754 0.091804 0.838618 O\n0.121034 0.704246 0.191088 O\n0.134515 0.296443 0.691589 O\n0.162250 0.175315 0.412605 O\n0.140820 0.820884 0.903904 O\n0.260266 0.403623 0.293155 O\n0.249319 0.050473 0.028716 O\n0.258299 0.405451 0.494598 O\n0.252578 0.595670 0.790346 O\n0.248888 0.930058 0.507950 O\n0.272322 0.105400 0.220148 O\n0.249386 0.592766 0.991534 O\n0.263586 0.900402 0.702886 O\n0.331216 0.319587 0.085070 O\n0.337690 0.672576 0.581228 O\n0.365046 0.814224 0.302251 O\n0.387442 0.194627 0.810401 O\n0.425412 0.604661 0.161130 O\n0.437448 0.402086 0.664718 O\n0.477390 0.080198 0.402060 O\n0.466541 0.901579 0.906318 O\n0.521684 0.111120 0.098793 O\n0.519468 0.885937 0.586741 O\n0.558869 0.613284 0.339238 O\n0.581054 0.393793 0.835902 O\n0.613294 0.811256 0.187457 O\n0.627332 0.192467 0.682645 O\n0.632543 0.313095 0.412589 O\n0.642536 0.686535 0.915053 O\n0.734824 0.097073 0.289598 O\n0.749760 0.413959 0.002991 O\n0.721407 0.908571 0.787907 O\n0.746006 0.055815 0.483947 O\n0.730985 0.402117 0.202743 O\n0.738808 0.592322 0.515871 O\n0.739604 0.948094 0.980703 O\n0.747125 0.597703 0.715839 O\n0.857397 0.183283 0.089192 O\n0.855491 0.821115 0.597940 O\n0.870721 0.723062 0.316843 O\n0.878598 0.279613 0.811309 O\n0.932694 0.912336 0.160436 O\n0.954471 0.084491 0.661714 O\n0.996446 0.402655 0.394314 O\n0.988990 0.582891 0.891494 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9198692916482996,
"density_atomic": 0.08543806327001477,
"volume": 936.3508129529042,
"volume_molar": 7.0485454954285265,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -607.06141501,
"energy_per_atom": -7.588267687625001,
"energy_above_hull": null,
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"energy_uncorrected": -560.61341501,
"band_gap": 0.4743000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0011426,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.440000Z",
"spacegroup": 1
},
{
"id": "mp-1234062",
"created_at": "2022-09-04T14:40:04.686832Z",
"structure_string": "Ca1 Cu1 P4 Ru2 O14\n1.0\n5.114312 -0.096221 0.213892\n-2.066152 -6.509268 0.296750\n-0.058189 0.177544 -8.582500\nCa Cu P Ru O\n1 1 4 2 14\ndirect\n0.442739 0.231410 0.825788 Ca\n0.970814 0.013602 0.465405 Cu\n0.405401 0.754122 0.806964 P\n0.616531 0.241772 0.204998 P\n0.005211 0.650988 0.271453 P\n0.985317 0.354721 0.715218 P\n0.496679 0.512081 0.493492 Ru\n0.994576 0.992183 0.010077 Ru\n0.123855 0.818967 0.165315 O\n0.877250 0.184543 0.825449 O\n0.479832 0.763732 0.636426 O\n0.528754 0.251353 0.372689 O\n0.220436 0.516007 0.827329 O\n0.786257 0.470093 0.163366 O\n0.216438 0.891555 0.832775 O\n0.798372 0.099498 0.189136 O\n0.217776 0.557063 0.335447 O\n0.759082 0.445358 0.667674 O\n0.633137 0.775232 0.931685 O\n0.377601 0.203522 0.078812 O\n0.147718 0.279351 0.586101 O\n0.832889 0.724327 0.399089 O\n",
"nsites": 22,
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"elements": [
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"Cu",
"P",
"Ru",
"O"
],
"chemical_system": "Ca-Cu-O-P-Ru",
"density": 3.7820027958159708,
"density_atomic": 0.07665663178195746,
"volume": 286.9940863378516,
"volume_molar": 7.855994478246071,
"formula_full": "Ca1 Cu1 P4 Ru2 O14",
"formula_reduced": "CaCuP4(RuO7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -163.34502827,
"energy_per_atom": -7.424774012272727,
"energy_above_hull": null,
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"energy_uncorrected": -153.72702827,
"band_gap": 0.0078,
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"total_magnetization": 1.0177811,
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"updated_at": "2021-11-28T01:34:47.163000Z",
"spacegroup": 1
},
{
"id": "mp-772139",
"created_at": "2022-09-04T14:40:04.705175Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n-9.776650 0.000000 0.000000\n4.884393 8.504600 0.000000\n-0.035824 -0.064832 -13.952890\nLi V P O\n12 6 16 58\ndirect\n0.233449 0.912488 0.058266 Li\n0.664557 0.900850 0.564308 Li\n0.331629 0.662908 0.884029 Li\n0.675428 0.770525 0.058422 Li\n0.090955 0.328283 0.059676 Li\n0.765220 0.662027 0.442998 Li\n0.238515 0.334016 0.565538 Li\n0.900185 0.664939 0.936159 Li\n0.334036 0.095163 0.442525 Li\n0.900854 0.232659 0.443788 Li\n0.018030 0.044535 0.986767 Li\n0.011881 0.959891 0.514277 Li\n0.564797 0.565471 0.248571 V\n0.439665 0.435376 0.752995 V\n0.002999 0.564394 0.744049 V\n0.999297 0.434224 0.251117 V\n0.434570 0.999924 0.248432 V\n0.563214 0.003654 0.753410 V\n0.218612 0.909808 0.842532 P\n0.084038 0.777439 0.339820 P\n0.684727 0.913539 0.344428 P\n0.332651 0.666703 0.126935 P\n0.337989 0.665001 0.630040 P\n0.684895 0.778497 0.841960 P\n0.774841 0.688349 0.657467 P\n0.092354 0.314994 0.843658 P\n0.913493 0.683838 0.154187 P\n0.229305 0.315092 0.345199 P\n0.306620 0.223431 0.158408 P\n0.665608 0.332893 0.369014 P\n0.672525 0.338234 0.870483 P\n0.308517 0.085482 0.657201 P\n0.912820 0.223285 0.658914 P\n0.777677 0.084296 0.158922 P\n0.217331 0.007751 0.567067 O\n0.255454 0.916469 0.341105 O\n0.995713 0.766194 0.062973 O\n0.074842 0.742428 0.839303 O\n0.369237 0.894081 0.830420 O\n0.320258 0.810271 0.165977 O\n0.526938 0.909859 0.327588 O\n0.794270 0.994909 0.076522 O\n0.659239 0.919546 0.842588 O\n0.190800 0.666411 0.676470 O\n0.079788 0.618247 0.330352 O\n0.488222 0.812730 0.672352 O\n0.332410 0.665574 0.018828 O\n0.338955 0.662429 0.523283 O\n0.488797 0.679293 0.166202 O\n0.100194 0.476253 0.833550 O\n0.189260 0.512469 0.167123 O\n0.661500 0.745393 0.340939 O\n0.792426 0.796507 0.750026 O\n0.783762 0.783503 0.568806 O\n0.772358 0.772162 0.929820 O\n0.520607 0.628192 0.831049 O\n0.329453 0.512363 0.671812 O\n0.744583 0.661889 0.158942 O\n0.382466 0.472749 0.328011 O\n0.083708 0.338131 0.342746 O\n0.009053 0.800106 0.241745 O\n0.991108 0.789790 0.421920 O\n0.003055 0.221770 0.570630 O\n0.912891 0.658237 0.659406 O\n0.616237 0.536926 0.665385 O\n0.260318 0.342763 0.838721 O\n0.677700 0.488375 0.328116 O\n0.461491 0.379895 0.167844 O\n0.200051 0.209019 0.077437 O\n0.232047 0.233681 0.436084 O\n0.208786 0.200318 0.257488 O\n0.337544 0.254466 0.661712 O\n0.822204 0.483854 0.826711 O\n0.907578 0.527187 0.170764 O\n0.527855 0.342060 0.824227 O\n0.676395 0.347012 0.976424 O\n0.664385 0.333707 0.476235 O\n0.510093 0.188680 0.328246 O\n0.907556 0.376645 0.667538 O\n0.810198 0.319682 0.330019 O\n0.338606 0.083026 0.158906 O\n0.202049 0.997820 0.750076 O\n0.215985 0.993045 0.932252 O\n0.462202 0.079750 0.666552 O\n0.663469 0.186435 0.825015 O\n0.619936 0.081176 0.167907 O\n0.917507 0.256768 0.160991 O\n0.010757 0.227228 0.933392 O\n0.998251 0.205571 0.752700 O\n0.745588 0.079332 0.658948 O\n0.765362 0.996284 0.436475 O\n0.800232 0.008638 0.257522 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5942732743381973,
"density_atomic": 0.07930118863314557,
"volume": 1160.1339347585351,
"volume_molar": 7.594010712574517,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -695.3947908900001,
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"energy_uncorrected": -645.34879089,
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"updated_at": "2021-11-28T01:34:50.967000Z",
"spacegroup": 1
},
{
"id": "mp-1367446",
"created_at": "2022-09-04T14:40:04.749995Z",
"structure_string": "Ba2 Ca2 Tl2 Sn3 O10\n1.0\n4.036265 0.000000 0.000000\n-0.002264 4.056160 0.000000\n-1.867227 -1.956285 20.596626\nBa Ca Tl Sn O\n2 2 2 3 10\ndirect\n0.934158 0.845849 0.675975 Ba\n0.242209 0.151744 0.317959 Ba\n0.126755 0.044454 0.098984 Ca\n0.026355 0.962325 0.913561 Ca\n0.272875 0.278264 0.548295 Tl\n0.763225 0.725986 0.450352 Tl\n0.670793 0.587535 0.188096 Sn\n0.474258 0.413995 0.811155 Sn\n0.582742 0.510745 0.023134 Sn\n0.656629 0.075005 0.162121 O\n0.723236 0.633732 0.284329 O\n0.157550 0.574387 0.160997 O\n0.223717 0.218990 0.431592 O\n0.063487 0.494294 0.987211 O\n0.987877 0.428394 0.841879 O\n0.436034 0.367150 0.714740 O\n0.486230 0.928691 0.841506 O\n0.613889 0.790865 0.568781 O\n0.556891 0.994593 0.988369 O\n",
"nsites": 19,
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"elements": [
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"Ca",
"Tl",
"Sn",
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],
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"density": 6.30182934362071,
"density_atomic": 0.05634595810551679,
"volume": 337.20253659400856,
"volume_molar": 10.68779547367458,
"formula_full": "Ba2 Ca2 Tl2 Sn3 O10",
"formula_reduced": "Ba2Ca2Tl2Sn3O10",
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"energy": -115.0922848,
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"spacegroup": 1
},
{
"id": "mp-849639",
"created_at": "2022-09-04T14:40:04.765291Z",
"structure_string": "Li3 V6 O3 F15\n1.0\n1.457539 -5.333263 -0.060140\n-3.051077 -1.402980 -6.893595\n8.890508 -0.016856 0.044480\nLi V O F\n3 6 3 15\ndirect\n0.425491 0.724422 0.005351 Li\n0.902935 0.463725 0.348001 Li\n0.437110 0.209420 0.983407 Li\n0.006206 0.002292 0.009132 V\n0.355455 0.666986 0.342704 V\n0.324896 0.148766 0.325402 V\n0.665492 0.825851 0.655096 V\n0.644927 0.330758 0.673771 V\n0.018786 0.494630 0.985545 V\n0.228541 0.020017 0.136461 O\n0.570659 0.681794 0.469521 O\n0.370228 0.382738 0.873559 O\n0.104744 0.656851 0.202704 F\n0.630203 0.627154 0.116982 F\n0.283157 0.954557 0.417377 F\n0.950957 0.305219 0.097227 F\n0.367118 0.368889 0.240060 F\n0.033874 0.681997 0.525555 F\n0.695939 0.034606 0.204326 F\n0.428702 0.321674 0.526580 F\n0.305452 0.983544 0.809208 F\n0.948368 0.300858 0.461580 F\n0.617442 0.632081 0.762143 F\n0.747545 0.003008 0.878762 F\n0.715075 0.041357 0.587197 F\n0.057940 0.711716 0.915354 F\n0.904592 0.333883 0.790291 F\n",
"nsites": 27,
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"elements": [
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"O",
"F"
],
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"volume": 325.1253445059204,
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"formula_full": "Li3 V6 O3 F15",
"formula_reduced": "LiV2OF5",
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"spacegroup": 1
},
{
"id": "mp-759744",
"created_at": "2022-09-04T14:40:04.777150Z",
"structure_string": "Mn8 Fe8 O24\n1.0\n8.243295 0.000000 0.000000\n-2.761052 7.786555 0.000000\n-2.634566 -3.840355 6.830324\nMn Fe O\n8 8 24\ndirect\n0.006959 0.005022 0.503575 Mn\n0.250784 0.031347 0.279459 Mn\n0.030545 0.280352 0.250814 Mn\n0.780185 0.749973 0.030413 Mn\n0.279617 0.746714 0.533029 Mn\n0.499747 0.500648 0.492655 Mn\n0.742307 0.465849 0.209436 Mn\n0.496888 0.997988 0.998742 Mn\n0.464518 0.211108 0.749225 Fe\n0.252809 0.541265 0.794002 Fe\n0.999018 0.496483 0.002040 Fe\n0.713040 0.252945 0.462257 Fe\n0.207712 0.249475 0.957754 Fe\n0.965638 0.716463 0.754493 Fe\n0.540005 0.786615 0.250468 Fe\n0.749249 0.960220 0.709376 Fe\n0.044980 0.776811 0.048961 O\n0.494656 0.272922 0.524198 O\n0.742044 0.742484 0.785832 O\n0.054533 0.540771 0.275955 O\n0.225033 0.945699 0.497939 O\n0.440029 0.205079 0.005084 O\n0.732405 0.447229 0.962272 O\n0.234934 0.788000 0.803022 O\n0.014030 0.056492 0.291127 O\n0.539373 0.978551 0.776049 O\n0.288071 0.519872 0.563317 O\n0.756990 0.718359 0.253938 O\n0.453934 0.992336 0.223210 O\n0.741100 0.511497 0.458155 O\n0.234021 0.286123 0.737512 O\n0.764179 0.222079 0.221275 O\n0.999485 0.950464 0.714610 O\n0.275963 0.549529 0.052148 O\n0.547930 0.780067 0.000021 O\n0.253538 0.274762 0.215906 O\n0.769335 0.047280 0.497711 O\n0.955103 0.457059 0.725141 O\n0.516345 0.723284 0.453693 O\n0.942969 0.220787 0.935190 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.811170906761292,
"density_atomic": 0.09123731342119776,
"volume": 438.4171179541389,
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"formula_full": "Mn8 Fe8 O24",
"formula_reduced": "MnFeO3",
"formula_anonymous": "ABC3",
"energy": -331.56427613,
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"updated_at": "2021-11-28T01:34:46.699000Z",
"spacegroup": 1
},
{
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