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{
"id": "mp-776874",
"created_at": "2022-09-04T14:40:35.022971Z",
"structure_string": "Li8 V12 Fe8 O48\n1.0\n9.180989 0.000000 0.000000\n0.000000 9.241394 0.000000\n0.000000 0.000000 12.743882\nLi V Fe O\n8 12 8 48\ndirect\n0.773160 0.221419 0.689206 Li\n0.273160 0.778581 0.689206 Li\n0.273160 0.278581 0.810794 Li\n0.773160 0.721419 0.810794 Li\n0.226840 0.278581 0.189206 Li\n0.726840 0.721419 0.189206 Li\n0.726840 0.221419 0.310794 Li\n0.226840 0.778581 0.310794 Li\n0.750000 0.464527 0.500000 V\n0.250000 0.535473 0.500000 V\n0.250000 0.035473 0.000000 V\n0.750000 0.964527 0.000000 V\n0.105754 0.101407 0.643563 V\n0.605754 0.898593 0.643563 V\n0.605754 0.398593 0.856437 V\n0.105754 0.601407 0.856437 V\n0.894246 0.398593 0.143563 V\n0.394246 0.601407 0.143563 V\n0.394246 0.101407 0.356437 V\n0.894246 0.898593 0.356437 V\n0.467825 0.250870 0.620254 Fe\n0.967825 0.749130 0.620254 Fe\n0.467825 0.750870 0.879746 Fe\n0.967825 0.249130 0.879746 Fe\n0.532175 0.249130 0.120254 Fe\n0.032175 0.750870 0.120254 Fe\n0.032175 0.250870 0.379746 Fe\n0.532175 0.749130 0.379746 Fe\n0.060571 0.151447 0.517566 O\n0.560571 0.848553 0.517566 O\n0.870177 0.571246 0.569086 O\n0.370177 0.428754 0.569086 O\n0.661186 0.350485 0.590639 O\n0.161186 0.649515 0.590639 O\n0.605323 0.087812 0.660547 O\n0.105323 0.912188 0.660547 O\n0.278136 0.166947 0.674893 O\n0.778136 0.833053 0.674893 O\n0.476221 0.823832 0.728338 O\n0.976221 0.176168 0.728338 O\n0.476221 0.323832 0.771662 O\n0.976221 0.676168 0.771662 O\n0.278136 0.666947 0.825107 O\n0.778136 0.333053 0.825107 O\n0.105323 0.412188 0.839453 O\n0.605323 0.587812 0.839453 O\n0.161186 0.149515 0.909361 O\n0.661186 0.850485 0.909361 O\n0.870177 0.071246 0.930914 O\n0.370177 0.928754 0.930914 O\n0.060571 0.651447 0.982434 O\n0.560571 0.348553 0.982434 O\n0.939429 0.348553 0.017566 O\n0.439429 0.651447 0.017566 O\n0.629823 0.071246 0.069086 O\n0.129823 0.928754 0.069086 O\n0.338814 0.149515 0.090639 O\n0.838814 0.850485 0.090639 O\n0.394677 0.412188 0.160547 O\n0.894677 0.587812 0.160547 O\n0.721864 0.333053 0.174893 O\n0.221864 0.666947 0.174893 O\n0.023779 0.323832 0.228338 O\n0.523779 0.676168 0.228338 O\n0.523779 0.176168 0.271662 O\n0.023779 0.823832 0.271662 O\n0.221864 0.166947 0.325107 O\n0.721864 0.833053 0.325107 O\n0.894677 0.087812 0.339453 O\n0.394677 0.912188 0.339453 O\n0.838814 0.350485 0.409361 O\n0.338814 0.649515 0.409361 O\n0.129823 0.428754 0.430914 O\n0.629823 0.571246 0.430914 O\n0.439429 0.151447 0.482434 O\n0.939429 0.848553 0.482434 O\n",
"nsites": 76,
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"elements": [
"Li",
"V",
"Fe",
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],
"chemical_system": "Fe-Li-O-V",
"density": 2.8896006610221345,
"density_atomic": 0.07028860065709001,
"volume": 1081.2564098519135,
"volume_molar": 8.567734602342728,
"formula_full": "Li8 V12 Fe8 O48",
"formula_reduced": "Li2V3(FeO6)2",
"formula_anonymous": "A2B2C3D12",
"energy": -591.40962872,
"energy_per_atom": -7.781705641052632,
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"energy_uncorrected": -519.98562872,
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"updated_at": "2021-11-28T01:35:06.930000Z",
"spacegroup": 60
},
{
"id": "mp-1147654",
"created_at": "2022-09-04T14:40:35.023604Z",
"structure_string": "Cd2 Cu1 S2 O2\n1.0\n3.892786 0.000000 -0.858793\n-0.189460 3.888173 -0.858793\n0.152461 0.160070 9.943184\nCd Cu S O\n2 1 2 2\ndirect\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.000000 0.000000 0.000000 Cu\n0.836655 0.836655 0.673310 S\n0.163345 0.163345 0.326690 S\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 7,
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"elements": [
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"S",
"O"
],
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"density": 4.212430075891629,
"density_atomic": 0.04618372066350207,
"volume": 151.56855921164313,
"volume_molar": 13.039531405184423,
"formula_full": "Cd2 Cu1 S2 O2",
"formula_reduced": "Cd2Cu(SO)2",
"formula_anonymous": "AB2C2D2",
"energy": -25.90683151,
"energy_per_atom": -3.70097593,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:02.442000Z",
"spacegroup": 139
},
{
"id": "mp-774414",
"created_at": "2022-09-04T14:40:30.319361Z",
"structure_string": "Ti3 Mn1 P6 O24\n1.0\n7.695170 -4.300476 0.000000\n7.695170 4.300476 0.000000\n5.291832 0.000000 7.050266\nTi Mn P O\n3 1 6 24\ndirect\n0.859660 0.859660 0.859660 Ti\n0.640804 0.640804 0.640804 Ti\n0.359874 0.359874 0.359874 Ti\n0.144706 0.144706 0.144706 Mn\n0.529260 0.968414 0.250471 P\n0.250471 0.529260 0.968414 P\n0.968414 0.250471 0.529260 P\n0.033879 0.757216 0.461730 P\n0.757216 0.461730 0.033879 P\n0.461730 0.033879 0.757216 P\n0.493293 0.862128 0.725243 O\n0.862128 0.725243 0.493293 O\n0.709172 0.939680 0.076765 O\n0.725243 0.493293 0.862128 O\n0.557748 0.788357 0.424760 O\n0.357247 0.991814 0.225092 O\n0.076765 0.709172 0.939680 O\n0.424760 0.557748 0.788357 O\n0.788357 0.424760 0.557748 O\n0.003758 0.783502 0.635402 O\n0.059824 0.930535 0.280135 O\n0.783502 0.635402 0.003758 O\n0.225092 0.357247 0.991814 O\n0.939680 0.076765 0.709172 O\n0.991814 0.225092 0.357247 O\n0.214067 0.582316 0.433040 O\n0.582316 0.433040 0.214067 O\n0.930535 0.280135 0.059824 O\n0.635402 0.003758 0.783502 O\n0.433040 0.214067 0.582316 O\n0.279898 0.500955 0.139258 O\n0.280135 0.059824 0.930535 O\n0.139258 0.279898 0.500955 O\n0.500955 0.139258 0.279898 O\n",
"nsites": 34,
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"elements": [
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"P",
"O"
],
"chemical_system": "Mn-O-P-Ti",
"density": 2.7343095488158506,
"density_atomic": 0.072863272309864,
"volume": 466.6274094225272,
"volume_molar": 8.264988064754732,
"formula_full": "Ti3 Mn1 P6 O24",
"formula_reduced": "Ti3Mn(PO4)6",
"formula_anonymous": "AB3C6D24",
"energy": -275.08709111,
"energy_per_atom": -8.090796797352942,
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"updated_at": "2021-11-28T01:35:04.427000Z",
"spacegroup": 146
},
{
"id": "mp-1519264",
"created_at": "2022-09-04T14:40:35.075867Z",
"structure_string": "Ba2 Nd1 W1 O6\n1.0\n-0.000000 -4.339767 -4.339767\n4.339767 0.000000 -4.339767\n4.339767 -4.339767 -0.000000\nBa Nd W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 -0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 W\n0.730964 0.269036 0.269036 O\n0.269036 0.730964 0.730964 O\n0.730964 0.269036 0.730964 O\n0.269036 0.730964 0.269036 O\n0.730964 0.730964 0.269036 O\n0.269036 0.269036 0.730964 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"W",
"O"
],
"chemical_system": "Ba-Nd-O-W",
"density": 7.097914185661096,
"density_atomic": 0.0611745474279188,
"volume": 163.46667724486028,
"volume_molar": 9.844193399380377,
"formula_full": "Ba2 Nd1 W1 O6",
"formula_reduced": "Ba2NdWO6",
"formula_anonymous": "ABC2D6",
"energy": -81.14684892,
"energy_per_atom": -8.114684892,
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"updated_at": "2021-11-28T01:35:05.154000Z",
"spacegroup": 225
},
{
"id": "mp-1247174",
"created_at": "2022-09-04T14:40:38.427192Z",
"structure_string": "Mg2 Cr1 Ni3 S8\n1.0\n6.124711 0.001299 3.536936\n2.035833 5.761911 3.548951\n-0.004245 0.011856 7.081253\nMg Cr Ni S\n2 1 3 8\ndirect\n0.874132 0.876238 0.874840 Mg\n0.125841 0.123899 0.125132 Mg\n0.500096 0.999776 0.500175 Cr\n0.499931 0.500159 0.499878 Ni\n0.499950 0.500012 0.999990 Ni\n0.999980 0.500064 0.499918 Ni\n0.737143 0.729982 0.737185 S\n0.263677 0.269387 0.703458 S\n0.267836 0.698167 0.266300 S\n0.704305 0.269524 0.263581 S\n0.732089 0.301994 0.733568 S\n0.295619 0.730403 0.736472 S\n0.263054 0.269759 0.263036 S\n0.736349 0.730632 0.296466 S\n",
"nsites": 14,
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"elements": [
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"Cr",
"Ni",
"S"
],
"chemical_system": "Cr-Mg-Ni-S",
"density": 3.5445726439893663,
"density_atomic": 0.05604637748079203,
"volume": 249.79312899924741,
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"formula_full": "Mg2 Cr1 Ni3 S8",
"formula_reduced": "Mg2CrNi3S8",
"formula_anonymous": "AB2C3D8",
"energy": -75.49263976,
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"updated_at": "2021-11-28T01:35:06.957000Z",
"spacegroup": 166
},
{
"id": "mp-1174892",
"created_at": "2022-09-04T14:40:28.579102Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.921444 0.000000 0.000000\n0.000000 5.113629 0.000000\n0.000000 0.276801 14.360363\nLi Mn Co O\n7 2 3 12\ndirect\n0.500000 0.151298 0.846240 Li\n0.500000 0.848702 0.153760 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.659707 0.845109 Li\n0.000000 0.340293 0.154891 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.329108 0.668078 Mn\n0.000000 0.670892 0.331922 Mn\n0.500000 0.829270 0.669851 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.170730 0.330149 Co\n0.500000 0.465130 0.742725 O\n0.500000 0.211848 0.074537 O\n0.500000 0.811767 0.409616 O\n0.000000 0.013553 0.743440 O\n0.000000 0.654553 0.073826 O\n0.000000 0.350375 0.406602 O\n0.500000 0.788152 0.925463 O\n0.500000 0.534870 0.257275 O\n0.500000 0.188233 0.590384 O\n0.000000 0.345447 0.926174 O\n0.000000 0.986447 0.256560 O\n0.000000 0.649625 0.593398 O\n",
"nsites": 24,
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],
"chemical_system": "Co-Li-Mn-O",
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"volume": 214.53205864017937,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -156.50853405,
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"updated_at": "2021-11-28T01:34:48.846000Z",
"spacegroup": 10
},
{
"id": "mp-1174895",
"created_at": "2022-09-04T14:40:38.348723Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n3.025975 0.000000 0.000000\n-0.991108 7.741567 0.000000\n-0.293451 -3.782087 9.366569\nLi Mn Co O\n7 2 3 12\ndirect\n0.003005 0.003402 0.745708 Li\n0.665349 0.335535 0.421942 Li\n0.336885 0.669149 0.087672 Li\n0.663115 0.330851 0.912328 Li\n0.334651 0.664465 0.578058 Li\n0.996995 0.996598 0.254292 Li\n0.500000 0.000000 0.500000 Li\n0.837212 0.663192 0.830822 Mn\n0.162788 0.336808 0.169178 Mn\n0.500000 0.000000 0.000000 Co\n0.151188 0.317103 0.659031 Co\n0.848812 0.682897 0.340969 Co\n0.455221 0.836684 0.799889 O\n0.096665 0.186036 0.477549 O\n0.779879 0.509298 0.142283 O\n0.067905 0.166727 0.970274 O\n0.770752 0.494310 0.634290 O\n0.442520 0.821217 0.296359 O\n0.557480 0.178783 0.703641 O\n0.229248 0.505690 0.365710 O\n0.932095 0.833273 0.029726 O\n0.220121 0.490702 0.857717 O\n0.903335 0.813964 0.522451 O\n0.544779 0.163316 0.200111 O\n",
"nsites": 24,
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],
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"density": 3.990207186037989,
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"volume": 219.41926158114637,
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"formula_full": "Li7 Mn2 Co3 O12",
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"energy": -156.43951119,
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"spacegroup": 2
},
{
"id": "mp-753603",
"created_at": "2022-09-04T14:40:30.280555Z",
"structure_string": "Li8 Mn4 O4 F12\n1.0\n-0.120196 0.001214 5.023322\n5.766207 -0.000152 0.141478\n-0.000321 10.274103 0.002478\nLi Mn O F\n8 4 4 12\ndirect\n0.990911 0.248738 0.271507 Li\n0.990907 0.748997 0.271591 Li\n0.508712 0.251226 0.771696 Li\n0.508678 0.751007 0.771648 Li\n0.503440 0.249329 0.207614 Li\n0.503434 0.749448 0.207628 Li\n0.996418 0.250696 0.707818 Li\n0.996363 0.750592 0.707630 Li\n0.523424 0.500633 0.505702 Mn\n0.976561 0.999215 0.005410 Mn\n0.523410 0.000841 0.505763 Mn\n0.976922 0.499262 0.005621 Mn\n0.704573 0.250756 0.582379 O\n0.704591 0.750727 0.582389 O\n0.795689 0.249281 0.082099 O\n0.795624 0.749311 0.082139 O\n0.729668 0.999486 0.320587 F\n0.729654 0.499486 0.320519 F\n0.770219 0.500581 0.820709 F\n0.770173 0.000431 0.820539 F\n0.238235 0.499119 0.185845 F\n0.238268 0.999134 0.185781 F\n0.261688 0.000884 0.685941 F\n0.261700 0.500881 0.685875 F\n0.202584 0.249287 0.926208 F\n0.202579 0.749260 0.926215 F\n0.297768 0.250673 0.426585 F\n0.297807 0.750718 0.426570 F\n",
"nsites": 28,
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"elements": [
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"F"
],
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"density": 3.1633713204324208,
"density_atomic": 0.09403250460733506,
"volume": 297.7693736535424,
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"formula_full": "Li8 Mn4 O4 F12",
"formula_reduced": "Li2MnOF3",
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"energy": -171.81718531,
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"updated_at": "2021-11-28T01:35:03.722000Z",
"spacegroup": 26
},
{
"id": "mp-12417",
"created_at": "2022-09-04T14:40:35.093338Z",
"structure_string": "Ba2 Ca1 Re1 O6\n1.0\n-2.990659 2.990659 4.251143\n2.990659 -2.990659 4.251143\n2.990659 2.990659 -4.251143\nBa Ca Re O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Re\n0.749500 0.793309 0.542809 O\n0.793309 0.250500 0.043809 O\n0.206691 0.749500 0.956191 O\n0.250500 0.206691 0.457191 O\n0.229134 0.229134 0.000000 O\n0.770866 0.770866 0.000000 O\n",
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"Re",
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],
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"formula_full": "Ba2 Ca1 Re1 O6",
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"energy": -77.13658638,
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