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{
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"results": [
{
"id": "mp-1210639",
"created_at": "2022-09-04T14:45:24.616281Z",
"structure_string": "Mn5 V2 H4 O12\n1.0\n4.848491 4.901012 0.000000\n-4.848491 4.901012 0.000000\n0.000000 0.879503 5.409975\nMn V H O\n5 2 4 12\ndirect\n0.817672 0.182328 0.500000 Mn\n0.182328 0.817672 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.653133 0.346867 0.000000 Mn\n0.346867 0.653133 0.000000 Mn\n0.687615 0.687615 0.445329 V\n0.312385 0.312385 0.554671 V\n0.366643 0.042078 0.132132 H\n0.633357 0.957922 0.867868 H\n0.957922 0.633357 0.867868 H\n0.042078 0.366643 0.132132 H\n0.516088 0.224792 0.377888 O\n0.483912 0.775208 0.622112 O\n0.775208 0.483912 0.622112 O\n0.224792 0.516088 0.377888 O\n0.278066 0.933104 0.132921 O\n0.721934 0.066896 0.867079 O\n0.066896 0.721934 0.867079 O\n0.933104 0.278066 0.132921 O\n0.871891 0.871891 0.384607 O\n0.128109 0.128109 0.615393 O\n0.625780 0.625780 0.159382 O\n0.374220 0.374220 0.840618 O\n",
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"formula_full": "Mn5 V2 H4 O12",
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"spacegroup": 12
},
{
"id": "mp-771137",
"created_at": "2022-09-04T14:45:22.857870Z",
"structure_string": "V2 Co2 O8\n1.0\n2.753401 -4.154786 0.000000\n2.753401 4.154786 0.000000\n0.000000 0.000000 5.863033\nV Co O\n2 2 8\ndirect\n0.648027 0.351973 0.250000 V\n0.351973 0.648027 0.750000 V\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.772886 0.227114 0.023728 O\n0.772886 0.227114 0.476272 O\n0.248001 0.210995 0.250000 O\n0.210995 0.248001 0.750000 O\n0.789005 0.751999 0.250000 O\n0.751999 0.789005 0.750000 O\n0.227114 0.772886 0.976272 O\n0.227114 0.772886 0.523728 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"V",
"Co",
"O"
],
"chemical_system": "Co-O-V",
"density": 4.3046616384482235,
"density_atomic": 0.0894562701430931,
"volume": 134.14375516445023,
"volume_molar": 6.731938130627469,
"formula_full": "V2 Co2 O8",
"formula_reduced": "VCoO4",
"formula_anonymous": "ABC4",
"energy": -93.84643771,
"energy_per_atom": -7.820536475833333,
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"is_magnetic": false,
"total_magnetization": 2.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.695000Z",
"spacegroup": 63
},
{
"id": "mp-1080817",
"created_at": "2022-09-04T14:48:10.712841Z",
"structure_string": "Nb3 Fe3 B3\n1.0\n3.004352 -5.203691 0.000000\n3.004352 5.203691 0.000000\n0.000000 0.000000 3.217565\nNb Fe B\n3 3 3\ndirect\n0.411119 0.411119 0.500000 Nb\n0.588881 0.000000 0.500000 Nb\n0.000000 0.588881 0.500000 Nb\n0.761293 0.761293 0.000000 Fe\n0.238707 0.000000 0.000000 Fe\n0.000000 0.238707 0.000000 Fe\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n0.000000 0.000000 0.500000 B\n",
"nsites": 9,
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"elements": [
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"Fe",
"B"
],
"chemical_system": "B-Fe-Nb",
"density": 7.9009846559283785,
"density_atomic": 0.08945875918316797,
"volume": 100.60501712942813,
"volume_molar": 6.7317508257291925,
"formula_full": "Nb3 Fe3 B3",
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"formula_anonymous": "ABC",
"energy": -80.61172303999999,
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"updated_at": "2021-11-28T01:38:37.387000Z",
"spacegroup": 189
},
{
"id": "mp-776119",
"created_at": "2022-09-04T14:46:19.466829Z",
"structure_string": "Ti3 Mn2 Cr3 O16\n1.0\n5.864879 0.000000 0.000000\n-2.925783 5.113718 0.000000\n-0.096701 -0.109528 8.945215\nTi Mn Cr O\n3 2 3 16\ndirect\n0.675843 0.825659 0.704849 Ti\n0.829577 0.164881 0.210556 Ti\n0.830010 0.665260 0.211934 Ti\n0.663694 0.333757 0.483064 Mn\n0.333860 0.664027 0.981784 Mn\n0.331612 0.165125 0.200121 Cr\n0.165354 0.331188 0.699758 Cr\n0.181390 0.835409 0.716352 Cr\n0.826073 0.174064 0.608082 O\n0.949064 0.473869 0.347001 O\n0.674047 0.336576 0.096005 O\n0.000474 0.000769 0.313288 O\n0.005976 0.997915 0.811386 O\n0.825652 0.658041 0.602014 O\n0.520595 0.051555 0.341402 O\n0.519399 0.470030 0.340805 O\n0.653834 0.826104 0.104937 O\n0.338851 0.178649 0.605841 O\n0.473433 0.525276 0.839013 O\n0.469958 0.952332 0.845421 O\n0.326261 0.673285 0.598470 O\n0.177770 0.343058 0.106415 O\n0.050283 0.521001 0.839889 O\n0.176992 0.831973 0.107334 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ti",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Mn-O-Ti",
"density": 4.118904198969382,
"density_atomic": 0.0894591210817017,
"volume": 268.27896037656296,
"volume_molar": 6.731723593058853,
"formula_full": "Ti3 Mn2 Cr3 O16",
"formula_reduced": "Ti3Mn2Cr3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -208.48390546,
"energy_per_atom": -8.686829394166667,
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"updated_at": "2021-11-28T01:37:23.662000Z",
"spacegroup": 1
},
{
"id": "mp-698350",
"created_at": "2022-09-04T14:39:23.024098Z",
"structure_string": "Na12 Al4 H40 C24 O68\n1.0\n6.283330 8.690610 0.000000\n-6.283330 8.690610 0.000000\n0.000000 2.575955 15.148310\nNa Al H C O\n12 4 40 24 68\ndirect\n0.492675 0.507325 0.750000 Na\n0.507325 0.492675 0.250000 Na\n0.769090 0.230910 0.750000 Na\n0.230910 0.769090 0.250000 Na\n0.160367 0.928129 0.999232 Na\n0.071871 0.839633 0.500768 Na\n0.839633 0.071871 0.000768 Na\n0.928129 0.160367 0.499232 Na\n0.492515 0.741905 0.987294 Na\n0.258095 0.507485 0.512706 Na\n0.507485 0.258095 0.012706 Na\n0.741905 0.492515 0.487294 Na\n0.321875 0.062737 0.769232 Al\n0.937263 0.678125 0.730768 Al\n0.678125 0.937263 0.230768 Al\n0.062737 0.321875 0.269232 Al\n0.728152 0.357792 0.944157 H\n0.642208 0.271848 0.555843 H\n0.271848 0.642208 0.055843 H\n0.357792 0.728152 0.444157 H\n0.721037 0.350364 0.049207 H\n0.649636 0.278963 0.450793 H\n0.278963 0.649636 0.950793 H\n0.350364 0.721037 0.549207 H\n0.992562 0.188669 0.093597 H\n0.811331 0.007438 0.406403 H\n0.007438 0.811331 0.906403 H\n0.188669 0.992562 0.593597 H\n0.024089 0.228506 0.994774 H\n0.771494 0.975911 0.505226 H\n0.975911 0.771494 0.005226 H\n0.228506 0.024089 0.494774 H\n0.344799 0.983796 0.083794 H\n0.016204 0.655201 0.416206 H\n0.655201 0.016204 0.916206 H\n0.983796 0.344799 0.583794 H\n0.381649 0.042597 0.988248 H\n0.957403 0.618351 0.511752 H\n0.618351 0.957403 0.011752 H\n0.042597 0.381649 0.488248 H\n0.212948 0.325322 0.999158 H\n0.674678 0.787052 0.500842 H\n0.787052 0.674678 0.000842 H\n0.325322 0.212948 0.499158 H\n0.253028 0.264069 0.093800 H\n0.735931 0.746972 0.406200 H\n0.746972 0.735931 0.906200 H\n0.264069 0.253028 0.593800 H\n0.002723 0.436811 0.894922 H\n0.563189 0.997277 0.605078 H\n0.997277 0.563189 0.105078 H\n0.436811 0.002723 0.394922 H\n0.128966 0.315919 0.878987 H\n0.684081 0.871034 0.621013 H\n0.871034 0.684081 0.121013 H\n0.315919 0.128966 0.378987 H\n0.444975 0.230436 0.812167 C\n0.769564 0.555025 0.687833 C\n0.555025 0.769564 0.187833 C\n0.230436 0.444975 0.312167 C\n0.500472 0.199612 0.716138 C\n0.800388 0.499528 0.783862 C\n0.499528 0.800388 0.283862 C\n0.199612 0.500472 0.216138 C\n0.385638 0.822334 0.704809 C\n0.177666 0.614362 0.795191 C\n0.614362 0.177666 0.295191 C\n0.822334 0.385638 0.204809 C\n0.453079 0.801295 0.791051 C\n0.198705 0.546921 0.708949 C\n0.546921 0.198705 0.208949 C\n0.801295 0.453079 0.291051 C\n0.073014 0.209044 0.731492 C\n0.790956 0.926986 0.768508 C\n0.926986 0.790956 0.268508 C\n0.209044 0.073014 0.231492 C\n0.054968 0.117827 0.816362 C\n0.882173 0.945032 0.683638 C\n0.945032 0.882173 0.183638 C\n0.117827 0.054968 0.316362 C\n0.354223 0.174938 0.843932 O\n0.825062 0.645777 0.656068 O\n0.645777 0.825062 0.156068 O\n0.174938 0.354223 0.343932 O\n0.458966 0.110886 0.689825 O\n0.889114 0.541034 0.810175 O\n0.541034 0.889114 0.310175 O\n0.110886 0.458966 0.189825 O\n0.489210 0.299149 0.850838 O\n0.700851 0.510790 0.649162 O\n0.510790 0.700851 0.149162 O\n0.299149 0.489210 0.350838 O\n0.578071 0.255802 0.673313 O\n0.744198 0.421929 0.826687 O\n0.421929 0.744198 0.326687 O\n0.255802 0.578071 0.173313 O\n0.312497 0.943431 0.688472 O\n0.056569 0.687503 0.811528 O\n0.687503 0.056569 0.311528 O\n0.943431 0.312497 0.188472 O\n0.431144 0.909932 0.827300 O\n0.090068 0.568856 0.672700 O\n0.568856 0.090068 0.172700 O\n0.909932 0.431144 0.327300 O\n0.402248 0.728997 0.660296 O\n0.271003 0.597752 0.839704 O\n0.597752 0.271003 0.339704 O\n0.728997 0.402248 0.160296 O\n0.517691 0.690246 0.821210 O\n0.309754 0.482309 0.678790 O\n0.482309 0.309754 0.178790 O\n0.690246 0.517691 0.321210 O\n0.195415 0.201528 0.707406 O\n0.798472 0.804585 0.792594 O\n0.804585 0.798472 0.292594 O\n0.201528 0.195415 0.207406 O\n0.166843 0.046558 0.845016 O\n0.953442 0.833157 0.654984 O\n0.833157 0.953442 0.154984 O\n0.046558 0.166843 0.345016 O\n0.976042 0.280237 0.694300 O\n0.719763 0.023958 0.805700 O\n0.023958 0.719763 0.305700 O\n0.280237 0.976043 0.194300 O\n0.942993 0.119322 0.850256 O\n0.880678 0.057007 0.649744 O\n0.057007 0.880678 0.149744 O\n0.119322 0.942993 0.350256 O\n0.704103 0.309296 0.000074 O\n0.690704 0.295897 0.499926 O\n0.295897 0.690704 0.999926 O\n0.309296 0.704103 0.500074 O\n0.019230 0.151099 0.036629 O\n0.848901 0.980770 0.463371 O\n0.980770 0.848901 0.963371 O\n0.151099 0.019230 0.536629 O\n0.370713 0.961890 0.021882 O\n0.038110 0.629287 0.478118 O\n0.629287 0.038110 0.978118 O\n0.961890 0.370713 0.521882 O\n0.288899 0.282999 0.032967 O\n0.717001 0.711101 0.467033 O\n0.711101 0.717001 0.967033 O\n0.282999 0.288899 0.532967 O\n0.071493 0.366022 0.925143 O\n0.633978 0.928507 0.574857 O\n0.928507 0.633978 0.074857 O\n0.366022 0.071493 0.425143 O\n",
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"elements": [
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"Al",
"H",
"C",
"O"
],
"chemical_system": "Al-C-H-Na-O",
"density": 1.8070434323635205,
"density_atomic": 0.0894596933710959,
"volume": 1654.3763389179944,
"volume_molar": 6.731680529038938,
"formula_full": "Na12 Al4 H40 C24 O68",
"formula_reduced": "Na3AlH10C6O17",
"formula_anonymous": "AB3C6D10E17",
"energy": -971.1018396,
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"updated_at": "2021-11-28T01:34:28.081000Z",
"spacegroup": 15
},
{
"id": "mp-1198548",
"created_at": "2022-09-04T14:47:16.103099Z",
"structure_string": "H48 Pt2 N16 Cl4\n1.0\n8.231703 0.000000 0.000000\n0.000000 10.644986 0.000000\n-6.378275 0.000000 8.929632\nH Pt N Cl\n48 2 16 4\ndirect\n0.336927 0.136269 0.098568 H\n0.336927 0.363731 0.598568 H\n0.663073 0.863731 0.901432 H\n0.663073 0.636269 0.401432 H\n0.339228 0.219431 0.971393 H\n0.339228 0.280569 0.471393 H\n0.660772 0.780569 0.028607 H\n0.660772 0.719431 0.528607 H\n0.203059 0.110281 0.760164 H\n0.203059 0.389719 0.260164 H\n0.796941 0.889719 0.239836 H\n0.796941 0.610281 0.739836 H\n0.169277 0.820622 0.083428 H\n0.169277 0.679378 0.583428 H\n0.830723 0.179378 0.916572 H\n0.830723 0.320622 0.416572 H\n0.131767 0.967019 0.774650 H\n0.131767 0.532981 0.274650 H\n0.868233 0.032981 0.225350 H\n0.868233 0.467019 0.725350 H\n0.545024 0.210758 0.147709 H\n0.545024 0.289242 0.647709 H\n0.454976 0.789242 0.852291 H\n0.454976 0.710758 0.352291 H\n0.543726 0.096766 0.400546 H\n0.543726 0.403234 0.900546 H\n0.456274 0.903234 0.599454 H\n0.456274 0.596766 0.099454 H\n0.221889 0.914548 0.218485 H\n0.221889 0.585452 0.718485 H\n0.778111 0.085452 0.781515 H\n0.778111 0.414548 0.281515 H\n0.102521 0.783428 0.192568 H\n0.102521 0.716572 0.692568 H\n0.897479 0.216572 0.807432 H\n0.897479 0.283428 0.307432 H\n0.266668 0.984355 0.704726 H\n0.266668 0.515645 0.204726 H\n0.733332 0.015645 0.295274 H\n0.733332 0.484355 0.795274 H\n0.717950 0.999706 0.524669 H\n0.717950 0.500294 0.024669 H\n0.282050 0.000294 0.475331 H\n0.282050 0.499706 0.975331 H\n0.775008 0.143835 0.511608 H\n0.775008 0.356165 0.011608 H\n0.224992 0.856165 0.488392 H\n0.224992 0.643835 0.988392 H\n0.500000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.245880 0.017448 0.784708 N\n0.245880 0.482552 0.284708 N\n0.754120 0.982552 0.215292 N\n0.754120 0.517448 0.715292 N\n0.423208 0.159731 0.062093 N\n0.423208 0.340269 0.562093 N\n0.576792 0.840269 0.937907 N\n0.576792 0.659731 0.437907 N\n0.688553 0.069058 0.449290 N\n0.688553 0.430942 0.949290 N\n0.311447 0.930942 0.550710 N\n0.311447 0.569058 0.050710 N\n0.217308 0.821288 0.192922 N\n0.217308 0.678712 0.692922 N\n0.782692 0.178712 0.807078 N\n0.782692 0.321289 0.307078 N\n0.146178 0.169405 0.248007 Cl\n0.146178 0.330595 0.748007 Cl\n0.853822 0.830595 0.751993 Cl\n0.853822 0.669405 0.251993 Cl\n",
"nsites": 70,
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"elements": [
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"Cl"
],
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"density": 1.7072208061043894,
"density_atomic": 0.08946016425382625,
"volume": 782.4711767953866,
"volume_molar": 6.73164509614952,
"formula_full": "H48 Pt2 N16 Cl4",
"formula_reduced": "H24Pt(N4Cl)2",
"formula_anonymous": "AB2C8D24",
"energy": -353.50521583,
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"updated_at": "2021-11-28T01:38:02.017000Z",
"spacegroup": 14
},
{
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