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{
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"results": [
{
"id": "mp-758964",
"created_at": "2022-09-04T14:48:13.810132Z",
"structure_string": "Li6 Ti3 Fe6 O18\n1.0\n4.472648 6.571819 0.000000\n-4.472648 6.571819 0.000000\n0.000000 1.433845 5.872206\nLi Ti Fe O\n6 3 6 18\ndirect\n0.500152 0.164144 0.829643 Li\n0.164144 0.500152 0.829643 Li\n0.499848 0.835856 0.170357 Li\n0.835856 0.499848 0.170357 Li\n0.170580 0.829420 0.500000 Li\n0.829420 0.170580 0.500000 Li\n0.166969 0.833031 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.833031 0.166969 0.000000 Ti\n0.492062 0.164821 0.336526 Fe\n0.833539 0.833539 0.337008 Fe\n0.164821 0.492062 0.336526 Fe\n0.507938 0.835179 0.663474 Fe\n0.835179 0.507938 0.663474 Fe\n0.166461 0.166461 0.662992 Fe\n0.992152 0.992152 0.227201 O\n0.658044 0.004606 0.562875 O\n0.004606 0.658044 0.562875 O\n0.007848 0.007848 0.772799 O\n0.670765 0.017379 0.098674 O\n0.017379 0.670765 0.098674 O\n0.341956 0.995394 0.437125 O\n0.678152 0.678152 0.426533 O\n0.995394 0.341956 0.437125 O\n0.329235 0.982621 0.901326 O\n0.652088 0.652088 0.906663 O\n0.982621 0.329235 0.901326 O\n0.329324 0.669799 0.218250 O\n0.669799 0.329324 0.218250 O\n0.321848 0.321848 0.573467 O\n0.330201 0.670676 0.781750 O\n0.670676 0.330201 0.781750 O\n0.347912 0.347912 0.093337 O\n",
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"formula_full": "Li6 Ti3 Fe6 O18",
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"updated_at": "2021-11-28T01:38:39.233000Z",
"spacegroup": 12
},
{
"id": "mp-1190656",
"created_at": "2022-09-04T14:48:13.341747Z",
"structure_string": "Sm4 Eu4 Cu4 S12\n1.0\n3.964915 0.000000 0.000000\n0.000000 10.530662 0.000000\n0.000000 0.000000 12.804496\nSm Eu Cu S\n4 4 4 12\ndirect\n0.250000 0.016986 0.264054 Sm\n0.250000 0.516986 0.235946 Sm\n0.750000 0.983014 0.735946 Sm\n0.750000 0.483014 0.764054 Sm\n0.250000 0.784593 0.998346 Eu\n0.250000 0.284593 0.501654 Eu\n0.750000 0.215407 0.001654 Eu\n0.750000 0.715407 0.498346 Eu\n0.250000 0.233650 0.776548 Cu\n0.250000 0.733650 0.723452 Cu\n0.750000 0.766350 0.223452 Cu\n0.750000 0.266350 0.276548 Cu\n0.250000 0.052297 0.884318 S\n0.250000 0.552297 0.615682 S\n0.750000 0.947703 0.115682 S\n0.750000 0.447703 0.384318 S\n0.250000 0.397863 0.900304 S\n0.250000 0.897863 0.599696 S\n0.750000 0.602137 0.099696 S\n0.750000 0.102137 0.400304 S\n0.250000 0.259801 0.170766 S\n0.250000 0.759801 0.329234 S\n0.750000 0.740199 0.829234 S\n0.750000 0.240199 0.670766 S\n",
"nsites": 24,
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"elements": [
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"Cu",
"S"
],
"chemical_system": "Cu-Eu-S-Sm",
"density": 5.74063743074341,
"density_atomic": 0.044890991534102614,
"volume": 534.6284227597819,
"volume_molar": 13.415031733984142,
"formula_full": "Sm4 Eu4 Cu4 S12",
"formula_reduced": "SmEuCuS3",
"formula_anonymous": "ABCD3",
"energy": -171.89666384,
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"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.455000Z",
"spacegroup": 62
},
{
"id": "mp-6755",
"created_at": "2022-09-04T14:48:18.064348Z",
"structure_string": "K2 Sn8 P6 O24\n1.0\n8.899808 -5.034184 0.000000\n8.899808 5.034184 0.000000\n6.052218 0.000000 8.241375\nK Sn P O\n2 8 6 24\ndirect\n0.657387 0.657387 0.657387 K\n0.157387 0.157387 0.157387 K\n0.766240 0.859389 0.205502 Sn\n0.859389 0.205502 0.766240 Sn\n0.205502 0.766240 0.859389 Sn\n0.266240 0.705502 0.359389 Sn\n0.705502 0.359389 0.266240 Sn\n0.359389 0.266240 0.705502 Sn\n0.305309 0.305309 0.305309 Sn\n0.805309 0.805309 0.805309 Sn\n0.369198 0.910992 0.437739 P\n0.910992 0.437739 0.369198 P\n0.437739 0.369198 0.910992 P\n0.410992 0.869198 0.937739 P\n0.869198 0.937739 0.410992 P\n0.937739 0.410992 0.869198 P\n0.108772 0.288277 0.813481 O\n0.428691 0.247840 0.086784 O\n0.875894 0.811192 0.363839 O\n0.811192 0.363839 0.875894 O\n0.363839 0.875894 0.811192 O\n0.375894 0.863839 0.311192 O\n0.863839 0.311192 0.375894 O\n0.311192 0.375894 0.863839 O\n0.247840 0.086784 0.428691 O\n0.586784 0.747840 0.928691 O\n0.747840 0.928691 0.586784 O\n0.928691 0.586784 0.747840 O\n0.788277 0.608772 0.313481 O\n0.608772 0.313481 0.788277 O\n0.404393 0.040527 0.899087 O\n0.313481 0.788277 0.608772 O\n0.040527 0.899087 0.404393 O\n0.399087 0.540527 0.904393 O\n0.904393 0.399087 0.540527 O\n0.540527 0.904393 0.399087 O\n0.899087 0.404393 0.040527 O\n0.813481 0.108772 0.288277 O\n0.288277 0.813481 0.108772 O\n0.086784 0.428691 0.247840 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"Sn",
"P",
"O"
],
"chemical_system": "K-O-P-Sn",
"density": 3.592578245358855,
"density_atomic": 0.05416523070218743,
"volume": 738.4811156797053,
"volume_molar": 11.118093068062572,
"formula_full": "K2 Sn8 P6 O24",
"formula_reduced": "KSn4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -280.1329971,
"energy_per_atom": -7.0033249275000005,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:46.200000Z",
"spacegroup": 161
},
{
"id": "mp-1215809",
"created_at": "2022-09-04T14:48:18.245855Z",
"structure_string": "Zr12 Ti4 Ni8 O1\n1.0\n7.283951 -4.206653 0.000000\n7.283951 4.206653 0.000000\n4.854511 0.000000 6.869177\nZr Ti Ni O\n12 4 8 1\ndirect\n0.432817 0.432817 0.819417 Zr\n0.819417 0.432817 0.432817 Zr\n0.432817 0.819417 0.432817 Zr\n0.818593 0.818593 0.429303 Zr\n0.429303 0.818593 0.818593 Zr\n0.818593 0.429303 0.818593 Zr\n0.567183 0.567183 0.180583 Zr\n0.180583 0.567183 0.567183 Zr\n0.567183 0.180583 0.567183 Zr\n0.181407 0.181407 0.570697 Zr\n0.570697 0.181407 0.181407 Zr\n0.181407 0.570697 0.181407 Zr\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.790587 0.790587 0.790587 Ni\n0.796410 0.110340 0.796410 Ni\n0.110340 0.796410 0.796410 Ni\n0.796410 0.796410 0.110340 Ni\n0.209413 0.209413 0.209413 Ni\n0.203590 0.889660 0.203590 Ni\n0.889660 0.203590 0.203590 Ni\n0.203590 0.203590 0.889660 Ni\n0.500000 0.500000 0.500000 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Zr",
"Ti",
"Ni",
"O"
],
"chemical_system": "Ni-O-Ti-Zr",
"density": 6.988782298798813,
"density_atomic": 0.05938839673050566,
"volume": 420.9576512638606,
"volume_molar": 10.140264919639844,
"formula_full": "Zr12 Ti4 Ni8 O1",
"formula_reduced": "Zr12Ti4Ni8O",
"formula_anonymous": "AB4C8D12",
"energy": -179.60553148000002,
"energy_per_atom": -7.184221259200001,
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"energy_uncorrected": -158.59053148,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:37.776000Z",
"spacegroup": 166
},
{
"id": "mp-1247589",
"created_at": "2022-09-04T14:48:20.520182Z",
"structure_string": "Sr8 Ca24 Mn32 O84\n1.0\n11.057508 -0.045478 -0.112527\n-0.059150 15.620185 -0.034663\n-0.109488 -0.022794 11.003377\nSr Ca Mn O\n8 24 32 84\ndirect\n0.999238 0.113304 0.502178 Sr\n0.999388 0.112692 0.000939 Sr\n0.508310 0.386514 0.989406 Sr\n0.503229 0.382659 0.507673 Sr\n0.236930 0.386350 0.243781 Sr\n0.242563 0.396033 0.764404 Sr\n0.232296 0.116787 0.249141 Sr\n0.230627 0.111815 0.750641 Sr\n0.004241 0.622264 0.510412 Ca\n0.011822 0.619865 0.993094 Ca\n0.544212 0.126014 0.475945 Ca\n0.543301 0.129392 0.983189 Ca\n0.529628 0.629108 0.513055 Ca\n0.533437 0.622413 0.974780 Ca\n0.516967 0.858300 0.986362 Ca\n0.491412 0.866086 0.509354 Ca\n0.964037 0.387892 0.001429 Ca\n0.961649 0.387614 0.499895 Ca\n0.957844 0.881234 0.998646 Ca\n0.966819 0.872569 0.511756 Ca\n0.226647 0.886751 0.269256 Ca\n0.216326 0.870563 0.736744 Ca\n0.767765 0.381763 0.254918 Ca\n0.748946 0.388892 0.756586 Ca\n0.764741 0.869655 0.256061 Ca\n0.743171 0.866206 0.752448 Ca\n0.236519 0.625964 0.260110 Ca\n0.268732 0.629089 0.737437 Ca\n0.779221 0.118786 0.250381 Ca\n0.778960 0.121337 0.749543 Ca\n0.780846 0.620223 0.252592 Ca\n0.770568 0.622611 0.756647 Ca\n0.991880 0.992653 0.253620 Mn\n0.990696 0.991521 0.753411 Mn\n0.002370 0.502539 0.248900 Mn\n0.998144 0.502116 0.752265 Mn\n0.508483 0.980289 0.230497 Mn\n0.509588 0.988495 0.732156 Mn\n0.506893 0.495288 0.242435 Mn\n0.499152 0.504464 0.747266 Mn\n0.245534 0.991477 0.017216 Mn\n0.242921 0.996622 0.515111 Mn\n0.251419 0.515800 0.007227 Mn\n0.236395 0.498874 0.507796 Mn\n0.740197 0.999618 0.994481 Mn\n0.742859 0.996591 0.494745 Mn\n0.752463 0.505102 0.001766 Mn\n0.746569 0.503818 0.502680 Mn\n0.267689 0.239255 0.964120 Mn\n0.266725 0.245589 0.465366 Mn\n0.259959 0.752857 0.974422 Mn\n0.247479 0.750726 0.497101 Mn\n0.754584 0.249605 0.005131 Mn\n0.754491 0.249416 0.505409 Mn\n0.754784 0.746301 0.000438 Mn\n0.752134 0.745719 0.505246 Mn\n0.990289 0.253203 0.260450 Mn\n0.990228 0.256278 0.763849 Mn\n0.996312 0.749560 0.262862 Mn\n0.996395 0.749426 0.748563 Mn\n0.523183 0.256765 0.255854 Mn\n0.521999 0.252976 0.752148 Mn\n0.520917 0.748372 0.264217 Mn\n0.503531 0.748071 0.747816 Mn\n0.097483 0.771466 0.606596 O\n0.588110 0.254447 0.097862 O\n0.589476 0.247742 0.595048 O\n0.597393 0.753870 0.109877 O\n0.601652 0.762464 0.603455 O\n0.406589 0.204904 0.354648 O\n0.406151 0.205206 0.858794 O\n0.405305 0.699395 0.363463 O\n0.410760 0.731159 0.899224 O\n0.900319 0.244246 0.415634 O\n0.901435 0.242603 0.918036 O\n0.892154 0.729713 0.405843 O\n0.898855 0.732985 0.901320 O\n0.150439 0.249473 0.322813 O\n0.153822 0.249494 0.829917 O\n0.158208 0.749889 0.333696 O\n0.146400 0.739308 0.844974 O\n0.657328 0.221772 0.349905 O\n0.658897 0.225379 0.854135 O\n0.657085 0.717975 0.355872 O\n0.650598 0.728388 0.855647 O\n0.355679 0.764308 0.645115 O\n0.851653 0.269986 0.151816 O\n0.853620 0.274857 0.652279 O\n0.866183 0.770538 0.139768 O\n0.851128 0.769529 0.646300 O\n0.360868 0.519376 0.160069 O\n0.363042 0.500568 0.627866 O\n0.350723 0.996988 0.169129 O\n0.351850 0.989403 0.663407 O\n0.860190 0.486946 0.143306 O\n0.859346 0.481725 0.641393 O\n0.847267 0.980611 0.137874 O\n0.845150 0.978700 0.638340 O\n0.143224 0.005723 0.370728 O\n0.148808 0.995073 0.871700 O\n0.147140 0.510378 0.354366 O\n0.144651 0.526872 0.859108 O\n0.630024 0.023993 0.339646 O\n0.627828 0.032639 0.842041 O\n0.617795 0.524237 0.370146 O\n0.641393 0.515344 0.861977 O\n0.387468 0.516696 0.895457 O\n0.879614 0.010523 0.385234 O\n0.879277 0.009125 0.888258 O\n0.888973 0.518225 0.387354 O\n0.890212 0.515919 0.893966 O\n0.107334 0.483391 0.104002 O\n0.097594 0.479274 0.614238 O\n0.098203 0.973589 0.121939 O\n0.098381 0.978659 0.621913 O\n0.614419 0.499307 0.109728 O\n0.615077 0.491376 0.618228 O\n0.584990 0.992876 0.076816 O\n0.587770 0.994884 0.577745 O\n0.993529 0.379054 0.280557 O\n0.003542 0.380220 0.792039 O\n0.992814 0.870377 0.292797 O\n0.993768 0.869732 0.789083 O\n0.473043 0.376780 0.275009 O\n0.487662 0.374226 0.758746 O\n0.480834 0.868914 0.293790 O\n0.520160 0.871984 0.780503 O\n0.492154 0.627747 0.722831 O\n0.996407 0.128262 0.227537 O\n0.996594 0.129629 0.732157 O\n0.004999 0.628181 0.216133 O\n0.985785 0.625299 0.717921 O\n0.244007 0.124473 0.020419 O\n0.244919 0.125875 0.527300 O\n0.224461 0.652120 0.051723 O\n0.224325 0.626658 0.521341 O\n0.750146 0.124180 0.036335 O\n0.753738 0.122267 0.533179 O\n0.751430 0.626521 0.036560 O\n0.747479 0.625770 0.543990 O\n0.272146 0.371473 0.488272 O\n0.283274 0.352714 0.008415 O\n0.281403 0.878367 0.472790 O\n0.294089 0.871032 0.001114 O\n0.741959 0.378028 0.467732 O\n0.746929 0.377064 0.973994 O\n0.742536 0.871158 0.463913 O\n0.739586 0.872836 0.968063 O\n",
"nsites": 148,
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"elements": [
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"Ca",
"Mn",
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],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.163677388842942,
"density_atomic": 0.07788343568586206,
"volume": 1900.275696580062,
"volume_molar": 7.732248464602827,
"formula_full": "Sr8 Ca24 Mn32 O84",
"formula_reduced": "Sr2Ca6Mn8O21",
"formula_anonymous": "A2B6C8D21",
"energy": -1141.61260309,
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"updated_at": "2021-11-28T01:39:00.651000Z",
"spacegroup": 1
},
{
"id": "mp-26904",
"created_at": "2022-09-04T14:48:17.953976Z",
"structure_string": "Li2 V4 P6 O24\n1.0\n6.243875 6.010548 0.000000\n-6.243875 6.010548 0.000000\n0.000000 2.551877 5.795937\nLi V P O\n2 4 6 24\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.624703 0.940712 0.635955 V\n0.940712 0.624703 0.135955 V\n0.059288 0.375297 0.864045 V\n0.375297 0.059288 0.364045 V\n0.279305 0.720695 0.750000 P\n0.644314 0.836491 0.150318 P\n0.836491 0.644314 0.650318 P\n0.163509 0.355686 0.349682 P\n0.355686 0.163509 0.849682 P\n0.720695 0.279305 0.250000 P\n0.637223 0.952676 0.915616 O\n0.595616 0.939829 0.324358 O\n0.264648 0.851329 0.532753 O\n0.148671 0.735352 0.967247 O\n0.804407 0.825161 0.612445 O\n0.452585 0.749737 0.767617 O\n0.825161 0.804407 0.112445 O\n0.939829 0.595616 0.824358 O\n0.533995 0.682106 0.230648 O\n0.250263 0.547415 0.732383 O\n0.952676 0.637223 0.415616 O\n0.682106 0.533995 0.730648 O\n0.317894 0.466005 0.269352 O\n0.047324 0.362777 0.584384 O\n0.749737 0.452585 0.267617 O\n0.466005 0.317894 0.769352 O\n0.060171 0.404384 0.175642 O\n0.174839 0.195593 0.887555 O\n0.547415 0.250263 0.232383 O\n0.195593 0.174839 0.387555 O\n0.851329 0.264648 0.032753 O\n0.735352 0.148671 0.467247 O\n0.404384 0.060171 0.675642 O\n0.362777 0.047324 0.084384 O\n",
"nsites": 36,
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"elements": [
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"formula_full": "Li2 V4 P6 O24",
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"spacegroup": 15
},
{
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