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{
"id": "mp-1043870",
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"structure_string": "La2 Mg2 Fe2 Ni2 O12\n1.0\n5.463001 0.000175 -0.000121\n0.000170 5.315619 0.014047\n-0.000171 0.021713 7.604697\nLa Mg Fe Ni O\n2 2 2 2 12\ndirect\n0.034928 0.992544 0.249150 La\n0.465101 0.492640 0.749144 La\n0.558252 0.528482 0.247873 Mg\n0.941703 0.028550 0.747841 Mg\n0.502570 0.000402 0.001945 Fe\n0.997442 0.500341 0.501953 Fe\n0.497027 0.001343 0.497575 Ni\n0.002975 0.501375 0.997576 Ni\n0.020863 0.630711 0.742286 O\n0.206642 0.184037 0.941162 O\n0.193245 0.200551 0.556955 O\n0.306716 0.700475 0.056940 O\n0.293337 0.683953 0.441162 O\n0.479142 0.130668 0.242319 O\n0.549101 0.926570 0.755896 O\n0.739243 0.272715 0.558231 O\n0.732469 0.262802 0.948885 O\n0.767654 0.762772 0.448915 O\n0.760721 0.772621 0.058257 O\n0.950870 0.426450 0.255931 O\n",
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{
"id": "mp-26949",
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"structure_string": "Li2 Sn4 P10 O30\n1.0\n9.854211 0.000000 0.000000\n0.000000 5.547714 0.000000\n0.000000 5.270693 12.418731\nLi Sn P O\n2 4 10 30\ndirect\n0.983165 0.080022 0.476213 Li\n0.016835 0.080022 0.976213 Li\n0.310882 0.028168 0.087071 Sn\n0.306446 0.964949 0.418818 Sn\n0.689118 0.028168 0.587071 Sn\n0.693554 0.964949 0.918818 Sn\n0.805390 0.333479 0.081941 P\n0.538612 0.457219 0.146889 P\n0.998475 0.011506 0.250523 P\n0.540365 0.536160 0.352986 P\n0.810232 0.663849 0.415719 P\n0.194610 0.333479 0.581941 P\n0.461388 0.457219 0.646889 P\n0.001525 0.011506 0.750523 P\n0.459635 0.536160 0.852986 P\n0.189768 0.663849 0.915719 P\n0.834831 0.155891 0.024159 O\n0.823307 0.624410 0.021355 O\n0.538966 0.723492 0.055107 O\n0.652334 0.269836 0.127875 O\n0.080687 0.956118 0.168519 O\n0.406940 0.309457 0.172770 O\n0.892265 0.249469 0.191010 O\n0.602106 0.488161 0.251261 O\n0.898848 0.759686 0.306761 O\n0.411015 0.690352 0.323901 O\n0.066418 0.078417 0.336220 O\n0.657242 0.721576 0.369099 O\n0.538501 0.275404 0.447710 O\n0.832039 0.370848 0.471916 O\n0.833345 0.836131 0.476579 O\n0.165169 0.155891 0.524159 O\n0.176693 0.624410 0.521355 O\n0.461034 0.723492 0.555107 O\n0.347666 0.269836 0.627875 O\n0.919313 0.956118 0.668519 O\n0.593060 0.309457 0.672770 O\n0.107735 0.249469 0.691010 O\n0.397894 0.488161 0.751261 O\n0.101152 0.759686 0.806761 O\n0.588985 0.690352 0.823901 O\n0.933582 0.078417 0.836220 O\n0.342758 0.721576 0.869099 O\n0.461499 0.275404 0.947710 O\n0.167961 0.370848 0.971916 O\n0.166655 0.836131 0.976579 O\n",
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],
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"density": 3.1269206252078527,
"density_atomic": 0.06775552122711669,
"volume": 678.9114623708359,
"volume_molar": 8.888044326031778,
"formula_full": "Li2 Sn4 P10 O30",
"formula_reduced": "LiSn2(PO3)5",
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"energy": -337.5576472,
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"updated_at": "2021-11-28T01:34:29.475000Z",
"spacegroup": 7
},
{
"id": "mp-675223",
"created_at": "2022-09-04T14:39:11.788784Z",
"structure_string": "La8 Ag4 Se14\n1.0\n12.499457 0.000000 0.000000\n0.000000 7.626060 0.000000\n0.000000 2.612888 7.554128\nLa Ag Se\n8 4 14\ndirect\n0.204398 0.176534 0.200573 La\n0.936435 0.562892 0.051746 La\n0.063565 0.562892 0.551746 La\n0.853068 0.991412 0.256756 La\n0.795602 0.176534 0.700573 La\n0.146932 0.991412 0.756756 La\n0.373560 0.480687 0.755587 La\n0.626440 0.480687 0.255587 La\n0.689646 0.684652 0.681090 Ag\n0.437791 0.086235 0.553142 Ag\n0.562209 0.086235 0.053142 Ag\n0.310354 0.684652 0.181090 Ag\n0.829330 0.568616 0.421309 Se\n0.713843 0.847455 0.002843 Se\n0.068330 0.832600 0.178436 Se\n0.170670 0.568616 0.921309 Se\n0.931670 0.832600 0.678436 Se\n0.348260 0.038129 0.951105 Se\n0.253584 0.347499 0.503843 Se\n0.996680 0.245188 0.887516 Se\n0.576811 0.388102 0.640054 Se\n0.651740 0.038129 0.451105 Se\n0.746416 0.347499 0.003843 Se\n0.003320 0.245188 0.387516 Se\n0.423189 0.388102 0.140054 Se\n0.286157 0.847455 0.502843 Se\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Ag-La-Se",
"density": 6.106847156536782,
"density_atomic": 0.03610751861735332,
"volume": 720.071635925277,
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"formula_full": "La8 Ag4 Se14",
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"formula_anonymous": "A2B4C7",
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"updated_at": "2021-11-28T01:34:37.710000Z",
"spacegroup": 7
},
{
"id": "mp-625714",
"created_at": "2022-09-04T14:39:13.013736Z",
"structure_string": "Mo2 H8 O10\n1.0\n4.248106 0.000000 0.000000\n0.000000 6.172755 0.000000\n0.000000 1.451796 7.718100\nMo H O\n2 8 10\ndirect\n0.914223 0.994725 0.725765 Mo\n0.085777 0.994725 0.225765 Mo\n0.564075 0.433209 0.117223 H\n0.770895 0.625735 0.897350 H\n0.290277 0.555201 0.995091 H\n0.435925 0.433209 0.617223 H\n0.229105 0.625735 0.397350 H\n0.709723 0.555201 0.495091 H\n0.994367 0.425696 0.775517 H\n0.005633 0.425696 0.275517 H\n0.007647 0.987181 0.004259 O\n0.992353 0.987181 0.504259 O\n0.507051 0.500587 0.999238 O\n0.492949 0.500587 0.499238 O\n0.506252 0.994277 0.739989 O\n0.493748 0.994277 0.239989 O\n0.014757 0.297203 0.714865 O\n0.960864 0.679336 0.818491 O\n0.039136 0.679336 0.318491 O\n0.985243 0.297203 0.214865 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Mo2 H8 O10",
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"spacegroup": 7
},
{
"id": "mp-1044742",
"created_at": "2022-09-04T14:39:14.726252Z",
"structure_string": "Ca2 Pr2 Mo4 O12\n1.0\n5.897267 0.000000 0.000000\n0.000000 5.599286 0.000000\n0.000000 5.536690 8.015900\nCa Pr Mo O\n2 2 4 12\ndirect\n0.805558 0.233236 0.249368 Ca\n0.194442 0.233236 0.749368 Ca\n0.308222 0.768408 0.250590 Pr\n0.691778 0.768408 0.750590 Pr\n0.753605 0.999436 0.000555 Mo\n0.751835 0.501115 0.499434 Mo\n0.246395 0.999436 0.500555 Mo\n0.248165 0.501115 0.999434 Mo\n0.798018 0.352510 0.757131 O\n0.048694 0.131891 0.062507 O\n0.053605 0.756134 0.447860 O\n0.545803 0.867340 0.437569 O\n0.554224 0.241636 0.052736 O\n0.294345 0.647416 0.742743 O\n0.201982 0.352510 0.257131 O\n0.946395 0.756134 0.947860 O\n0.951306 0.131891 0.562507 O\n0.454197 0.867340 0.937569 O\n0.445776 0.241636 0.552736 O\n0.705655 0.647416 0.242743 O\n",
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{
"id": "mp-1201471",
"created_at": "2022-09-04T14:39:15.024269Z",
"structure_string": "Ca6 B10 Cl4 O42\n1.0\n7.386509 0.000000 0.000000\n0.000000 8.894164 0.000000\n0.000000 8.866334 14.868958\nCa B Cl O\n6 10 4 42\ndirect\n0.564088 0.022202 0.982356 Ca\n0.435912 0.022202 0.482356 Ca\n0.295825 0.266886 0.592128 Ca\n0.704175 0.266886 0.092128 Ca\n0.562968 0.466513 0.381632 Ca\n0.437032 0.466513 0.881632 Ca\n0.462419 0.577996 0.652386 B\n0.537581 0.577996 0.152386 B\n0.460232 0.917323 0.814653 B\n0.539768 0.917323 0.314653 B\n0.538268 0.244099 0.261281 B\n0.461732 0.244099 0.761281 B\n0.488783 0.691865 0.983864 B\n0.511217 0.691865 0.483864 B\n0.542414 0.803354 0.203916 B\n0.457586 0.803354 0.703916 B\n0.047571 0.704217 0.187688 Cl\n0.952429 0.704217 0.687688 Cl\n0.023596 0.664337 0.462647 Cl\n0.976404 0.664337 0.962647 Cl\n0.439736 0.404337 0.676418 O\n0.560264 0.404337 0.176418 O\n0.484627 0.706311 0.562723 O\n0.515373 0.706311 0.062723 O\n0.541106 0.627865 0.216753 O\n0.458894 0.627865 0.716753 O\n0.441917 0.094125 0.750710 O\n0.558083 0.094125 0.250710 O\n0.460333 0.789849 0.790925 O\n0.539667 0.789849 0.290925 O\n0.477396 0.865907 0.904872 O\n0.522604 0.865907 0.404872 O\n0.612290 0.235141 0.344304 O\n0.387710 0.235141 0.844304 O\n0.406074 0.242531 0.324063 O\n0.593926 0.242531 0.824063 O\n0.378105 0.548642 0.990790 O\n0.621895 0.548642 0.490790 O\n0.588484 0.558238 0.977688 O\n0.411516 0.558238 0.477688 O\n0.658132 0.938844 0.133727 O\n0.341868 0.938844 0.633727 O\n0.446529 0.947158 0.129121 O\n0.553471 0.947158 0.629121 O\n0.401783 0.260944 0.478763 O\n0.598217 0.260944 0.978763 O\n0.072506 0.501873 0.312505 O\n0.927494 0.501873 0.812505 O\n0.932607 0.457417 0.360061 O\n0.067393 0.457417 0.860061 O\n0.952083 0.250786 0.559215 O\n0.047917 0.250786 0.059215 O\n0.922939 0.058390 0.955640 O\n0.077061 0.058390 0.455640 O\n0.064106 0.488874 0.558793 O\n0.935894 0.488874 0.058793 O\n0.070179 0.000750 0.993650 O\n0.929821 0.000750 0.493650 O\n0.031320 0.093099 0.702685 O\n0.968680 0.093099 0.202685 O\n0.896576 0.155228 0.643143 O\n0.103424 0.155228 0.143143 O\n",
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{
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"created_at": "2022-09-04T14:39:15.132860Z",
"structure_string": "Li4 V8 O4 F20\n1.0\n5.205883 0.000000 0.000000\n0.000000 4.661921 0.000000\n0.000000 4.433207 17.072824\nLi V O F\n4 8 4 20\ndirect\n0.502481 0.611131 0.380545 Li\n0.018261 0.371404 0.617894 Li\n0.497519 0.611131 0.880545 Li\n0.981739 0.371404 0.117894 Li\n0.025768 0.696961 0.283657 V\n0.504537 0.965209 0.056681 V\n0.000098 0.047275 0.951469 V\n0.499271 0.282960 0.715913 V\n0.495463 0.965209 0.556681 V\n0.974232 0.696961 0.783657 V\n0.500729 0.282960 0.215913 V\n0.999902 0.047275 0.451469 V\n0.317635 0.471871 0.285707 O\n0.367633 0.144286 0.628884 O\n0.682365 0.471871 0.785707 O\n0.632367 0.144286 0.128884 O\n0.838634 0.054962 0.707300 F\n0.846365 0.388254 0.374582 F\n0.839721 0.745822 0.037635 F\n0.330950 0.822135 0.961518 F\n0.330344 0.260990 0.461751 F\n0.842404 0.195033 0.536378 F\n0.836294 0.860182 0.875957 F\n0.334301 0.614438 0.125215 F\n0.829150 0.527752 0.205775 F\n0.313566 0.939332 0.793141 F\n0.161366 0.054962 0.207300 F\n0.153635 0.388254 0.874582 F\n0.160279 0.745822 0.537635 F\n0.669050 0.822135 0.461518 F\n0.157596 0.195033 0.036378 F\n0.669656 0.260990 0.961751 F\n0.163706 0.860182 0.375957 F\n0.665699 0.614438 0.625215 F\n0.686434 0.939332 0.293141 F\n0.170850 0.527752 0.705775 F\n",
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{
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{
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{
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"structure_string": "La12 Mn6 O28\n1.0\n5.572015 0.000000 0.000000\n0.000000 5.596302 0.000000\n0.000000 5.559968 20.351612\nLa Mn O\n12 6 28\ndirect\n0.027539 0.571117 0.676704 La\n0.013030 0.918617 0.316770 La\n0.979108 0.733616 0.508529 La\n0.020892 0.733616 0.008529 La\n0.986970 0.918617 0.816770 La\n0.972461 0.571117 0.176704 La\n0.512022 0.443241 0.819097 La\n0.504142 0.104572 0.177403 La\n0.507560 0.217569 0.009990 La\n0.492440 0.217569 0.509990 La\n0.495858 0.104572 0.677403 La\n0.487978 0.443241 0.319097 La\n0.001558 0.345445 0.903431 Mn\n0.005075 0.147638 0.098040 Mn\n0.994925 0.147638 0.598040 Mn\n0.998442 0.345445 0.403431 Mn\n0.503710 0.852163 0.402229 Mn\n0.496290 0.852163 0.902229 Mn\n0.248237 0.114503 0.881572 O\n0.248357 0.607145 0.900229 O\n0.235753 0.398244 0.585753 O\n0.241508 0.914901 0.597534 O\n0.252213 0.590360 0.418127 O\n0.253272 0.098879 0.399840 O\n0.241832 0.901053 0.111011 O\n0.239700 0.393615 0.097239 O\n0.046041 0.199415 0.003557 O\n0.027786 0.079862 0.700172 O\n0.045878 0.511114 0.292862 O\n0.954122 0.511114 0.792862 O\n0.972214 0.079862 0.200172 O\n0.953959 0.199415 0.503557 O\n0.746728 0.098879 0.899840 O\n0.747787 0.590360 0.918127 O\n0.758168 0.901053 0.611011 O\n0.760300 0.393615 0.597239 O\n0.751643 0.607145 0.400229 O\n0.751763 0.114503 0.381572 O\n0.758492 0.914901 0.097534 O\n0.764247 0.398244 0.085753 O\n0.555973 0.815676 0.491708 O\n0.542072 0.910954 0.799117 O\n0.565416 0.465941 0.214287 O\n0.434584 0.465941 0.714287 O\n0.457928 0.910954 0.299117 O\n0.444027 0.815676 0.991708 O\n",
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"formula_full": "La12 Mn6 O28",
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{
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{
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"structure_string": "Ca2 La2 Mn4 O12\n1.0\n-5.358865 -0.000815 0.015074\n0.022554 0.001327 -8.058682\n-0.000819 -5.396589 0.000883\nCa La Mn O\n2 2 4 12\ndirect\n0.014234 0.500486 0.787697 Ca\n0.514154 0.000403 0.212278 Ca\n0.030579 0.999426 0.720663 La\n0.530405 0.499334 0.279331 La\n0.022767 0.249340 0.249658 Mn\n0.023407 0.750274 0.250260 Mn\n0.523670 0.250225 0.749501 Mn\n0.522911 0.749492 0.750449 Mn\n0.087028 0.487723 0.235086 O\n0.587076 0.987846 0.764989 O\n0.950473 0.012103 0.260532 O\n0.450634 0.512089 0.739348 O\n0.235389 0.214808 0.964065 O\n0.237724 0.784209 0.962503 O\n0.737658 0.284226 0.037449 O\n0.735119 0.715005 0.036201 O\n0.812188 0.710103 0.540670 O\n0.814145 0.291416 0.538102 O\n0.314098 0.791416 0.461862 O\n0.312142 0.210079 0.459357 O\n",
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}