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{
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{
"id": "mp-754863",
"created_at": "2022-09-04T14:45:52.619689Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n-2.631035 4.536256 -0.027114\n-0.190751 0.328740 10.423090\n2.606947 4.544453 -0.013551\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.677837 0.332828 0.974889 Li\n0.652712 0.832886 0.025074 Li\n0.348271 0.582277 0.985838 Li\n0.334223 0.082217 0.013924 Li\n0.001039 0.366716 0.322706 Mn\n0.323952 0.866915 0.676984 Mn\n0.674709 0.116471 0.325992 Fe\n0.999276 0.616309 0.674086 Fe\n0.997117 0.874373 0.342550 B\n0.339640 0.374406 0.657389 B\n0.669542 0.623833 0.336255 B\n0.005521 0.123721 0.664227 B\n0.933152 0.584535 0.320427 O\n0.253538 0.084596 0.679338 O\n0.746651 0.906030 0.321025 O\n0.067599 0.405967 0.678863 O\n0.965932 0.832651 0.610683 O\n0.576707 0.332651 0.389285 O\n0.419719 0.653348 0.607734 O\n0.027322 0.153311 0.392491 O\n0.731867 0.136653 0.919071 O\n0.651137 0.636744 0.081239 O\n0.370037 0.388383 0.902974 O\n0.273102 0.888381 0.096958 O\n",
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"elements": [
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],
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"formula_full": "Li4 Mn2 Fe2 B4 O12",
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"spacegroup": 9
},
{
"id": "mp-6574",
"created_at": "2022-09-04T14:45:18.067505Z",
"structure_string": "Er2 C1 N2 O2\n1.0\n1.845562 -3.196607 0.000000\n1.845562 3.196607 0.000000\n0.000000 0.000000 8.160044\nEr C N O\n2 1 2 2\ndirect\n0.666667 0.333333 0.823696 Er\n0.333333 0.666667 0.176304 Er\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.651430 N\n0.000000 0.000000 0.348570 N\n0.333333 0.666667 0.897251 O\n0.666667 0.333333 0.102749 O\n",
"nsites": 7,
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"elements": [
"Er",
"C",
"N",
"O"
],
"chemical_system": "C-Er-N-O",
"density": 7.011532636544922,
"density_atomic": 0.07270389165429485,
"volume": 96.28095333995078,
"volume_molar": 8.283106478859656,
"formula_full": "Er2 C1 N2 O2",
"formula_reduced": "Er2C(NO)2",
"formula_anonymous": "AB2C2D2",
"energy": -62.52147483,
"energy_per_atom": -8.931639261428572,
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"total_magnetization": 3.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.106000Z",
"spacegroup": 164
},
{
"id": "mp-756008",
"created_at": "2022-09-04T14:42:49.096532Z",
"structure_string": "Ge2 W2 O8\n1.0\n6.042245 0.000000 0.000000\n0.000000 5.096857 0.000000\n0.000000 0.100746 5.168863\nGe W O\n2 2 8\ndirect\n0.308380 0.500000 0.750000 Ge\n0.691620 0.500000 0.250000 Ge\n0.829824 0.000000 0.750000 W\n0.170176 0.000000 0.250000 W\n0.097804 0.204349 0.557462 O\n0.902196 0.204349 0.057462 O\n0.635967 0.242241 0.613337 O\n0.364033 0.242241 0.113337 O\n0.635967 0.757759 0.886663 O\n0.364033 0.757759 0.386663 O\n0.097804 0.795651 0.942538 O\n0.902196 0.795651 0.442538 O\n",
"nsites": 12,
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"elements": [
"Ge",
"W",
"O"
],
"chemical_system": "Ge-O-W",
"density": 6.686224758178522,
"density_atomic": 0.07538508774528305,
"volume": 159.1826760293299,
"volume_molar": 7.988504013350855,
"formula_full": "Ge2 W2 O8",
"formula_reduced": "GeWO4",
"formula_anonymous": "ABC4",
"energy": -97.12756921000002,
"energy_per_atom": -8.093964100833334,
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"band_gap": 1.0682999999999998,
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"total_magnetization": 3.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.860000Z",
"spacegroup": 13
},
{
"id": "mp-14355",
"created_at": "2022-09-04T14:40:18.226245Z",
"structure_string": "Cs4 Sr2 P4 O14\n1.0\n3.067377 5.344764 0.000000\n-3.067377 5.344764 0.000000\n0.000000 3.754066 13.243449\nCs Sr P O\n4 2 4 14\ndirect\n0.370491 0.912895 0.835743 Cs\n0.087105 0.629509 0.664257 Cs\n0.629509 0.087105 0.164257 Cs\n0.912895 0.370491 0.335743 Cs\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.697996 0.230284 0.867110 P\n0.769716 0.302004 0.632890 P\n0.302004 0.769716 0.132890 P\n0.230284 0.697996 0.367110 P\n0.825875 0.174125 0.750000 O\n0.174125 0.825875 0.250000 O\n0.408044 0.377090 0.870955 O\n0.622910 0.591956 0.629045 O\n0.591956 0.622910 0.129045 O\n0.377090 0.408044 0.370955 O\n0.798071 0.960541 0.924776 O\n0.039459 0.201929 0.575224 O\n0.201929 0.039459 0.075224 O\n0.960541 0.798071 0.424776 O\n0.383710 0.808166 0.390999 O\n0.191834 0.616290 0.109001 O\n0.616290 0.191834 0.609001 O\n0.808166 0.383710 0.890999 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Sr",
"P",
"O"
],
"chemical_system": "Cs-O-P-Sr",
"density": 4.033399184820502,
"density_atomic": 0.05526936211952447,
"volume": 434.23696383718084,
"volume_molar": 10.895983830927221,
"formula_full": "Cs4 Sr2 P4 O14",
"formula_reduced": "Cs2SrP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -167.61060605,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.166000Z",
"spacegroup": 15
},
{
"id": "mp-556422",
"created_at": "2022-09-04T14:40:19.713937Z",
"structure_string": "Nb4 Cl12 O4\n1.0\n11.501135 0.000000 0.000000\n0.000000 11.501135 0.000000\n0.000000 0.000000 4.001072\nNb Cl O\n4 12 4\ndirect\n0.623008 0.876992 0.695566 Nb\n0.123008 0.623008 0.304434 Nb\n0.376992 0.123008 0.695566 Nb\n0.876992 0.376992 0.304434 Nb\n0.098358 0.401642 0.237760 Cl\n0.820665 0.899598 0.754891 Cl\n0.179335 0.100402 0.754891 Cl\n0.401642 0.901642 0.762240 Cl\n0.901642 0.598358 0.237760 Cl\n0.600402 0.679335 0.754891 Cl\n0.399598 0.320665 0.754891 Cl\n0.899598 0.179335 0.245109 Cl\n0.598358 0.098358 0.762240 Cl\n0.679335 0.399598 0.245109 Cl\n0.320665 0.600402 0.245109 Cl\n0.100402 0.820665 0.245109 Cl\n0.114818 0.614818 0.752347 O\n0.614818 0.885182 0.247653 O\n0.385182 0.114818 0.247653 O\n0.885182 0.385182 0.752347 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nb",
"Cl",
"O"
],
"chemical_system": "Cl-Nb-O",
"density": 2.7016202279706802,
"density_atomic": 0.037789594049070944,
"volume": 529.2462251388408,
"volume_molar": 15.935976322423752,
"formula_full": "Nb4 Cl12 O4",
"formula_reduced": "NbCl3O",
"formula_anonymous": "ABC3",
"energy": -124.9727523,
"energy_per_atom": -6.248637615,
"energy_above_hull": null,
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"energy_uncorrected": -114.8567523,
"band_gap": 2.8034,
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"total_magnetization": 3.2e-06,
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"updated_at": "2021-11-28T01:34:55.734000Z",
"spacegroup": 113
},
{
"id": "mp-25845",
"created_at": "2022-09-04T14:40:42.687194Z",
"structure_string": "Li8 Fe4 P8 O28\n1.0\n3.353752 6.803421 0.071000\n-7.584832 0.078893 0.070973\n0.044742 -0.072729 11.165633\nLi Fe P O\n8 4 8 28\ndirect\n0.284724 0.715272 0.000004 Li\n0.284740 0.715267 0.499997 Li\n0.715269 0.284725 0.500005 Li\n0.715263 0.284740 0.000001 Li\n0.714373 0.285623 0.249996 Li\n0.714368 0.285642 0.750009 Li\n0.285636 0.714369 0.250002 Li\n0.285622 0.714370 0.750002 Li\n0.306044 0.306052 0.621030 Fe\n0.693931 0.693937 0.378965 Fe\n0.306051 0.306040 0.120978 Fe\n0.693955 0.693939 0.878973 Fe\n0.908778 0.686060 0.127703 P\n0.908784 0.686069 0.627702 P\n0.091222 0.313935 0.372297 P\n0.091226 0.313948 0.872300 P\n0.313945 0.091228 0.372297 P\n0.313929 0.091217 0.872299 P\n0.686053 0.908772 0.127703 P\n0.686062 0.908780 0.627704 P\n0.103916 0.103917 0.373963 O\n0.103908 0.103915 0.873967 O\n0.896086 0.896085 0.126037 O\n0.896088 0.896088 0.626039 O\n0.265277 0.876702 0.374262 O\n0.265269 0.876686 0.874268 O\n0.876689 0.265271 0.374261 O\n0.876697 0.265278 0.874271 O\n0.123313 0.734730 0.125748 O\n0.123315 0.734732 0.625724 O\n0.734722 0.123302 0.125718 O\n0.734727 0.123307 0.625754 O\n0.199237 0.421338 0.256808 O\n0.199230 0.421330 0.756805 O\n0.800753 0.578654 0.243190 O\n0.800801 0.578685 0.743205 O\n0.578677 0.800789 0.243205 O\n0.578651 0.800755 0.743189 O\n0.421336 0.199236 0.256805 O\n0.421331 0.199222 0.756807 O\n0.797634 0.575420 0.015210 O\n0.797610 0.575404 0.515228 O\n0.575393 0.797588 0.015230 O\n0.575424 0.797642 0.515212 O\n0.202370 0.424589 0.484785 O\n0.202391 0.424595 0.984781 O\n0.424588 0.202384 0.484782 O\n0.424592 0.202370 0.984782 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.7943165301935062,
"density_atomic": 0.08287148243116581,
"volume": 579.2101045117596,
"volume_molar": 7.266843289550265,
"formula_full": "Li8 Fe4 P8 O28",
"formula_reduced": "Li2FeP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -352.88092348,
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"spacegroup": 12
},
{
"id": "mp-762679",
"created_at": "2022-09-04T14:40:55.670606Z",
"structure_string": "V2 Te8 O24\n1.0\n-0.084841 2.893921 -4.262466\n6.966877 6.815927 4.825923\n4.701038 -6.434098 -4.354271\nV Te O\n2 8 24\ndirect\n0.015900 0.966487 0.671679 V\n0.016150 0.466580 0.171921 V\n0.975168 0.461185 0.494254 Te\n0.975149 0.961198 0.994135 Te\n0.516205 0.992354 0.489102 Te\n0.516159 0.492378 0.989176 Te\n0.957958 0.776468 0.254973 Te\n0.957940 0.276456 0.755090 Te\n0.508016 0.189120 0.233586 Te\n0.508045 0.689140 0.733580 Te\n0.318146 0.576588 0.175568 O\n0.318061 0.076556 0.675474 O\n0.124459 0.857559 0.122649 O\n0.124442 0.357597 0.622860 O\n0.293813 0.066475 0.054550 O\n0.293825 0.566484 0.554602 O\n0.203081 0.878790 0.452306 O\n0.202891 0.378777 0.952406 O\n0.819203 0.088542 0.178159 O\n0.819224 0.588528 0.678197 O\n0.378658 0.108179 0.384395 O\n0.378671 0.608190 0.884416 O\n0.706908 0.375080 0.077705 O\n0.706773 0.875024 0.577619 O\n0.132001 0.362180 0.286360 O\n0.131790 0.862123 0.786141 O\n0.827855 0.598164 0.063939 O\n0.828049 0.098001 0.563632 O\n0.689602 0.339620 0.442698 O\n0.689630 0.839592 0.942685 O\n0.880361 0.566827 0.361488 O\n0.880294 0.066826 0.861383 O\n0.652792 0.885428 0.286246 O\n0.652775 0.385405 0.786330 O\n",
"nsites": 34,
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],
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"density": 5.201724282130087,
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"volume": 480.97168073949075,
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"formula_full": "V2 Te8 O24",
"formula_reduced": "V(TeO3)4",
"formula_anonymous": "AB4C12",
"energy": -214.3756273,
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"updated_at": "2021-11-28T01:35:20.010000Z",
"spacegroup": 1
},
{
"id": "mp-1311067",
"created_at": "2022-09-04T14:40:42.992735Z",
"structure_string": "Li10 Ti4 Mn6 O20\n1.0\n5.237583 -0.154489 -0.050971\n1.871901 7.226231 7.490988\n-1.543520 -3.003571 7.123717\nLi Ti Mn O\n10 4 6 20\ndirect\n0.771577 0.446786 0.952018 Li\n0.271548 0.946802 0.451990 Li\n0.743781 0.647752 0.135523 Li\n0.243770 0.147787 0.635519 Li\n0.756282 0.747881 0.757545 Li\n0.256270 0.247894 0.257549 Li\n0.230696 0.552359 0.051256 Li\n0.730686 0.052373 0.551231 Li\n0.254687 0.352595 0.869492 Li\n0.754665 0.852627 0.369486 Li\n0.740220 0.358863 0.328816 Ti\n0.240208 0.858872 0.828797 Ti\n0.260070 0.641647 0.673518 Ti\n0.760054 0.141642 0.173492 Ti\n0.247376 0.750321 0.250353 Mn\n0.742881 0.945574 0.952744 Mn\n0.755225 0.555292 0.549569 Mn\n0.747365 0.250332 0.750346 Mn\n0.242826 0.445679 0.452745 Mn\n0.255227 0.055288 0.049579 Mn\n0.517965 0.533513 0.298595 O\n0.017935 0.033497 0.798596 O\n0.471669 0.664049 0.878392 O\n0.971644 0.164047 0.378393 O\n0.471663 0.842303 0.092250 O\n0.971654 0.342310 0.592258 O\n0.969681 0.247502 0.985587 O\n0.469703 0.747493 0.485594 O\n0.981114 0.443660 0.209163 O\n0.481130 0.943654 0.709155 O\n0.018622 0.556209 0.793413 O\n0.518632 0.056206 0.293429 O\n0.026273 0.752289 0.015109 O\n0.526260 0.252312 0.515101 O\n0.524690 0.157833 0.908963 O\n0.024672 0.657856 0.408958 O\n0.528385 0.335429 0.124190 O\n0.028377 0.835426 0.624205 O\n0.480564 0.466466 0.703026 O\n0.980518 0.966452 0.203017 O\n",
"nsites": 40,
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"volume_molar": 5.887047300631352,
"formula_full": "Li10 Ti4 Mn6 O20",
"formula_reduced": "Li5Ti2Mn3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -308.52250961,
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},
{
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{
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{
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"structure_string": "Cr4 Fe2 O8\n1.0\n-3.005127 3.004132 -4.222301\n3.004124 -3.005119 -4.222304\n-3.067282 -3.067298 -4.223007\nCr Fe O\n4 2 8\ndirect\n0.500104 0.499828 0.999278 Cr\n0.000176 0.999896 0.500719 Cr\n0.999260 0.499461 0.000729 Cr\n0.000536 0.500740 0.499276 Cr\n0.375243 0.124758 0.749995 Fe\n0.625891 0.874104 0.249996 Fe\n0.755557 0.734053 0.532164 O\n0.232160 0.254865 0.032668 O\n0.787634 0.265627 0.468033 O\n0.765321 0.287342 0.967344 O\n0.245135 0.267842 0.467329 O\n0.765951 0.744443 0.967834 O\n0.212658 0.734674 0.532663 O\n0.234373 0.712367 0.031972 O\n",
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{
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"structure_string": "Li1 Co1 S2\n1.0\n1.712405 -2.965973 0.000000\n1.712405 2.965973 0.000000\n0.000000 0.000000 5.673289\nLi Co S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Co\n0.333333 0.666667 0.701505 S\n0.666667 0.333333 0.298495 S\n",
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}