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{
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"results": [
{
"id": "mp-1343591",
"created_at": "2022-09-04T14:42:49.182933Z",
"structure_string": "Y4 Mn6 O18\n1.0\n1.993827 -6.687782 0.000000\n1.993827 6.687782 0.000000\n0.000000 0.000000 12.477417\nY Mn O\n4 6 18\ndirect\n0.027082 0.972918 0.517698 Y\n0.299571 0.700429 0.480177 Y\n0.972918 0.027082 0.017698 Y\n0.700429 0.299571 0.980177 Y\n0.139717 0.860283 0.238195 Mn\n0.803685 0.196315 0.248066 Mn\n0.469173 0.530827 0.266188 Mn\n0.530827 0.469173 0.766188 Mn\n0.196315 0.803685 0.748066 Mn\n0.860283 0.139717 0.738195 Mn\n0.529115 0.470885 0.615937 O\n0.177246 0.822754 0.599555 O\n0.866406 0.133594 0.586618 O\n0.133594 0.866406 0.086618 O\n0.822754 0.177246 0.099555 O\n0.470885 0.529115 0.115937 O\n0.150622 0.849378 0.388709 O\n0.797263 0.202737 0.394398 O\n0.467001 0.532999 0.416829 O\n0.532999 0.467001 0.916829 O\n0.202737 0.797263 0.894398 O\n0.849378 0.150622 0.888709 O\n0.023261 0.976739 0.757656 O\n0.692395 0.307605 0.756355 O\n0.346881 0.653119 0.733617 O\n0.976739 0.023261 0.257656 O\n0.653119 0.346881 0.233617 O\n0.307605 0.692395 0.256355 O\n",
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{
"id": "mp-1247276",
"created_at": "2022-09-04T14:42:49.206803Z",
"structure_string": "Mg2 Ti1 Mn3 S8\n1.0\n6.333358 -0.008329 3.645281\n2.103767 5.975586 3.644409\n-0.009199 -0.007572 7.306518\nMg Ti Mn S\n2 1 3 8\ndirect\n0.873201 0.872988 0.873144 Mg\n0.126848 0.126974 0.126876 Mg\n0.500059 0.500030 0.499919 Ti\n0.499942 0.499997 0.000054 Mn\n0.999961 0.500048 0.499910 Mn\n0.500034 0.000031 0.499888 Mn\n0.737206 0.737030 0.737076 S\n0.262818 0.262776 0.717349 S\n0.262798 0.717098 0.262957 S\n0.717142 0.262916 0.262929 S\n0.737168 0.282870 0.737082 S\n0.282847 0.737194 0.736955 S\n0.262807 0.262848 0.263119 S\n0.737172 0.737195 0.282744 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mn",
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],
"chemical_system": "Mg-Mn-S-Ti",
"density": 3.1045347888861303,
"density_atomic": 0.05054801245096846,
"volume": 276.96440119341963,
"volume_molar": 11.913704353542036,
"formula_full": "Mg2 Ti1 Mn3 S8",
"formula_reduced": "Mg2TiMn3S8",
"formula_anonymous": "AB2C3D8",
"energy": -88.36182444,
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"updated_at": "2021-11-28T01:35:56.658000Z",
"spacegroup": 166
},
{
"id": "mp-1386972",
"created_at": "2022-09-04T14:42:52.160996Z",
"structure_string": "Ca1 V4 O8\n1.0\n5.903092 -2.963059 0.000000\n5.903092 2.963059 0.000000\n4.415783 0.000000 4.911932\nCa V O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.277917 0.766108 0.766108 O\n0.233892 0.233892 0.722083 O\n0.722083 0.233892 0.233892 O\n0.233892 0.722083 0.233892 O\n0.273765 0.273765 0.273765 O\n0.726235 0.726235 0.726235 O\n0.766108 0.277917 0.766108 O\n0.766108 0.766108 0.277917 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Ca-O-V",
"density": 3.5933711525591194,
"density_atomic": 0.07565561392786589,
"volume": 171.8312670411332,
"volume_molar": 7.959939054545022,
"formula_full": "Ca1 V4 O8",
"formula_reduced": "CaV4O8",
"formula_anonymous": "AB4C8",
"energy": -111.75858831,
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"updated_at": "2021-11-28T01:35:52.488000Z",
"spacegroup": 166
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{
"id": "mp-755339",
"created_at": "2022-09-04T14:42:48.880583Z",
"structure_string": "Li2 Mn4 P4 H2 O16\n1.0\n5.077113 0.000513 -0.045615\n0.000859 8.715158 -0.002318\n-1.963047 -0.002208 7.518927\nLi Mn P H O\n2 4 4 2 16\ndirect\n0.008265 0.998719 0.494735 Li\n0.492044 0.498698 0.005142 Li\n0.614562 0.161770 0.174254 Mn\n0.885564 0.662006 0.326263 Mn\n0.122804 0.337649 0.662926 Mn\n0.376495 0.837638 0.836616 Mn\n0.126285 0.364606 0.276271 P\n0.373815 0.864501 0.223725 P\n0.635559 0.137944 0.773413 P\n0.864411 0.637872 0.726588 P\n0.520039 0.513505 0.504639 H\n0.979824 0.013659 0.995339 H\n0.092862 0.528646 0.823224 O\n0.407090 0.028574 0.676688 O\n0.012682 0.213188 0.335665 O\n0.487441 0.712959 0.164530 O\n0.155791 0.836606 0.325133 O\n0.344288 0.336576 0.174803 O\n0.253060 0.456874 0.456108 O\n0.247065 0.956711 0.043941 O\n0.513872 0.286993 0.828394 O\n0.985919 0.786762 0.671250 O\n0.645288 0.663284 0.825899 O\n0.854700 0.163100 0.674202 O\n0.773187 0.055194 0.963513 O\n0.726908 0.554865 0.536557 O\n0.611613 0.964510 0.331055 O\n0.888569 0.464591 0.169127 O\n",
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"elements": [
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"H",
"O"
],
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"density": 3.079457296005862,
"density_atomic": 0.08435872534687643,
"volume": 331.9158733713224,
"volume_molar": 7.138728964001569,
"formula_full": "Li2 Mn4 P4 H2 O16",
"formula_reduced": "LiMn2P2HO8",
"formula_anonymous": "ABC2D2E8",
"energy": -216.20391121,
"energy_per_atom": -7.7215682575,
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"updated_at": "2021-11-28T01:35:55.070000Z",
"spacegroup": 4
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{
"id": "mp-981233",
"created_at": "2022-09-04T14:42:52.168463Z",
"structure_string": "U1 Cr3\n1.0\n0.000000 3.050732 3.050732\n3.050732 0.000000 3.050732\n3.050732 3.050732 0.000000\nU Cr\n1 3\ndirect\n0.000000 0.000000 0.000000 U\n0.750000 0.750000 0.750000 Cr\n0.250000 0.250000 0.250000 Cr\n0.500000 0.500000 0.500000 Cr\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cr-U",
"density": 11.521847447113887,
"density_atomic": 0.07043975278718903,
"volume": 56.78611638636365,
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"formula_full": "U1 Cr3",
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"updated_at": "2021-11-28T01:35:53.509000Z",
"spacegroup": 225
},
{
"id": "mp-1093858",
"created_at": "2022-09-04T14:42:48.924202Z",
"structure_string": "Nb2 V1 Tc1\n1.0\n-4.547519 6.047666 8.547593\n4.547519 -6.047666 8.547593\n4.547519 6.047666 -8.547593\nNb V Tc\n2 1 1\ndirect\n0.000000 0.257997 0.257997 Nb\n0.000000 0.742003 0.742003 Nb\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Nb-Tc-V",
"density": 0.5911654763167578,
"density_atomic": 0.0042539643403638845,
"volume": 940.2993725278477,
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"formula_full": "Nb2 V1 Tc1",
"formula_reduced": "Nb2VTc",
"formula_anonymous": "ABC2",
"energy": -23.20456072,
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{
"id": "mp-1078984",
"created_at": "2022-09-04T14:42:48.794484Z",
"structure_string": "Ce2 Fe2 S2 O3\n1.0\n-2.024033 2.024033 8.944809\n2.024033 -2.024033 8.944809\n2.024033 2.024033 -8.944809\nCe Fe S O\n2 2 2 3\ndirect\n0.317450 0.317450 0.000000 Ce\n0.682550 0.682550 0.000000 Ce\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.902858 0.902858 0.000000 S\n0.097142 0.097142 0.000000 S\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Ce2 Fe2 S2 O3",
"formula_reduced": "Ce2Fe2S2O3",
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{
"id": "mp-1225728",
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"structure_string": "Er4 Al4 Co4\n1.0\n2.680235 -4.560035 0.000000\n2.680235 4.560035 0.000000\n0.000000 0.000000 8.356108\nEr Al Co\n4 4 4\ndirect\n0.333907 0.666093 0.203200 Er\n0.670600 0.329400 0.325055 Er\n0.670600 0.329400 0.674945 Er\n0.333907 0.666093 0.796800 Er\n0.996535 0.003465 0.272209 Al\n0.996535 0.003465 0.727791 Al\n0.834590 0.660697 0.000000 Al\n0.339303 0.165410 0.000000 Al\n0.833602 0.166398 0.000000 Co\n0.174170 0.357464 0.500000 Co\n0.642536 0.825830 0.500000 Co\n0.173877 0.826123 0.500000 Co\n",
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"formula_full": "Er4 Al4 Co4",
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{
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"structure_string": "Mn1 Be2 Rh1\n1.0\n0.000000 2.772320 2.772320\n2.772320 0.000000 2.772320\n2.772320 2.772320 0.000000\nMn Be Rh\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 Rh\n",
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{
"id": "mp-867714",
"created_at": "2022-09-04T14:42:48.910789Z",
"structure_string": "Li2 Fe1 P2 S6\n1.0\n5.217885 3.010983 0.000000\n-5.217885 3.010983 0.000000\n0.000000 0.035623 6.675085\nLi Fe P S\n2 1 2 6\ndirect\n0.664144 0.335856 0.000000 Li\n0.664552 0.335448 0.500000 Li\n0.337785 0.662215 0.000000 Fe\n0.996051 0.001987 0.166577 P\n0.998013 0.003949 0.833423 P\n0.657274 0.678635 0.239896 S\n0.321365 0.342726 0.760104 S\n0.008112 0.337607 0.236840 S\n0.662393 0.991888 0.763160 S\n0.007377 0.677731 0.759425 S\n0.322269 0.992623 0.240575 S\n",
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"volume": 209.74402732696453,
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"formula_full": "Li2 Fe1 P2 S6",
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{
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"structure_string": "Mg1 V12 Zn6 O24\n1.0\n6.056622 -0.008393 -0.040632\n3.020819 5.237794 -0.043176\n8.974857 5.162818 15.207152\nMg V Zn O\n1 12 6 24\ndirect\n0.002387 0.000125 0.499751 Mg\n0.003227 0.507525 0.161691 V\n0.507647 0.507036 0.161932 V\n0.000798 0.500628 0.499891 V\n0.507730 0.002739 0.161698 V\n0.505706 0.505010 0.333029 V\n0.502606 0.501652 0.497795 V\n0.999786 0.488173 0.838298 V\n0.501603 -0.000061 0.499867 V\n0.489601 0.000693 0.838359 V\n0.498188 0.498914 0.666933 V\n0.490525 0.491786 0.836844 V\n0.874974 0.874784 0.957436 V\n0.120262 0.120059 0.045148 Zn\n0.153492 0.154373 0.346268 Zn\n0.497526 0.495921 0.001999 Zn\n0.122367 0.121004 0.709683 Zn\n0.881767 0.881111 0.288734 Zn\n0.849029 0.851835 0.653587 Zn\n0.254333 0.254072 0.089271 O\n0.274804 0.275071 0.227321 O\n0.254234 0.722235 0.089621 O\n0.722738 0.252968 0.089677 O\n0.289833 0.744964 0.243343 O\n0.246893 0.245677 0.421416 O\n0.745510 0.289273 0.243237 O\n0.747552 0.746105 0.085928 O\n0.239518 0.742601 0.421472 O\n0.257441 0.257333 0.571630 O\n0.746740 0.746748 0.242403 O\n0.743634 0.238276 0.421488 O\n0.260473 0.764208 0.575383 O\n0.246598 0.260520 0.757394 O\n0.764021 0.259719 0.575437 O\n0.746450 0.744691 0.427298 O\n0.252169 0.255700 0.910553 O\n0.254937 0.715530 0.758841 O\n0.759557 0.758885 0.577192 O\n0.714118 0.243190 0.759196 O\n0.267917 0.750164 0.912024 O\n0.725769 0.724374 0.773789 O\n0.738538 0.266573 0.912921 O\n0.747409 0.737817 0.914220 O\n",
"nsites": 43,
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},
{
"id": "mp-1177607",
"created_at": "2022-09-04T14:42:49.190574Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.082410 0.000000 0.000000\n0.000000 10.434791 0.000000\n0.000000 0.007323 14.308366\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750234 0.002547 0.666316 Li\n0.250022 0.001696 0.999732 Li\n0.749978 0.001696 0.999732 Li\n0.250361 0.001921 0.333404 Li\n0.749639 0.001921 0.333404 Li\n0.249766 0.002547 0.666316 Li\n0.249197 0.497139 0.500580 Li\n0.750803 0.497139 0.500580 Li\n0.249866 0.498274 0.166893 Li\n0.750134 0.498274 0.166893 Li\n0.250137 0.497499 0.832627 Li\n0.749863 0.497499 0.832627 Li\n0.500000 0.781605 0.159945 Mn\n0.500000 0.781060 0.494622 Mn\n0.500000 0.780783 0.826376 Mn\n0.000000 0.719269 0.326773 Mn\n0.000000 0.720455 0.661580 Fe\n0.000000 0.718150 0.992485 Fe\n0.500000 0.280460 0.008728 Fe\n0.500000 0.279770 0.341957 Fe\n0.500000 0.279160 0.675024 Co\n0.000000 0.219768 0.837966 Co\n0.000000 0.219388 0.506520 Co\n0.000000 0.218526 0.172266 Co\n0.000000 0.908393 0.805647 P\n0.000000 0.908616 0.137535 P\n0.000000 0.909546 0.472709 P\n0.500000 0.590740 0.305397 P\n0.500000 0.588460 0.640267 P\n0.500000 0.591753 0.973263 P\n0.000000 0.402768 0.360774 P\n0.000000 0.403861 0.027053 P\n0.000000 0.403033 0.693548 P\n0.500000 0.099610 0.860009 P\n0.500000 0.096977 0.194293 P\n0.500000 0.098403 0.528531 P\n0.500000 0.959453 0.236993 O\n0.500000 0.960593 0.571037 O\n0.500000 0.960660 0.900085 O\n0.000000 0.904398 0.580042 O\n0.000000 0.903389 0.912847 O\n0.000000 0.904899 0.244998 O\n0.202048 0.838305 0.092271 O\n0.797952 0.838305 0.092271 O\n0.202479 0.839510 0.427489 O\n0.797521 0.839510 0.427489 O\n0.200871 0.837339 0.759538 O\n0.799129 0.837339 0.759538 O\n0.703309 0.658946 0.595236 O\n0.296691 0.658946 0.595236 O\n0.702371 0.661569 0.260817 O\n0.297629 0.661569 0.260817 O\n0.703316 0.663722 0.929608 O\n0.296684 0.663722 0.929608 O\n0.500000 0.594042 0.412967 O\n0.500000 0.593737 0.080538 O\n0.500000 0.594052 0.747553 O\n0.000000 0.540338 0.402825 O\n0.000000 0.541953 0.068502 O\n0.000000 0.541124 0.734918 O\n0.500000 0.453150 0.264058 O\n0.500000 0.454972 0.930713 O\n0.500000 0.449021 0.600550 O\n0.000000 0.400559 0.253399 O\n0.000000 0.400611 0.919773 O\n0.000000 0.400393 0.586075 O\n0.202384 0.333151 0.072539 O\n0.202536 0.331923 0.405732 O\n0.203234 0.332358 0.738886 O\n0.796766 0.332358 0.738886 O\n0.797616 0.333151 0.072539 O\n0.797464 0.331923 0.405732 O\n0.704941 0.168056 0.904847 O\n0.295059 0.168056 0.904847 O\n0.704639 0.167535 0.238049 O\n0.704162 0.169385 0.572401 O\n0.295361 0.167535 0.238049 O\n0.295838 0.169385 0.572401 O\n0.500000 0.103852 0.751922 O\n0.500000 0.097457 0.420970 O\n0.500000 0.096775 0.086791 O\n0.000000 0.046779 0.765443 O\n0.000000 0.047438 0.097492 O\n0.000000 0.048055 0.432308 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4775028256395544,
"density_atomic": 0.09249745827779972,
"volume": 908.1330618590717,
"volume_molar": 6.510601342053711,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -611.96833929,
"energy_per_atom": -7.2853373725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.74433929,
"band_gap": 0.2042999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8453655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.659000Z",
"spacegroup": 6
}
]
}