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{
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"results": [
{
"id": "mp-780583",
"created_at": "2022-09-04T14:45:30.868399Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n-2.034430 2.549910 4.039844\n9.893311 -2.635740 3.874588\n0.046059 5.257297 0.043734\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.394422 0.160534 0.536515 Li\n0.105495 0.339431 0.963450 Li\n0.892581 0.660748 0.037450 Li\n0.607445 0.839217 0.462720 Li\n0.780496 0.382419 0.628052 Mn\n0.719425 0.117514 0.871915 Mn\n0.276601 0.879693 0.139240 Fe\n0.222906 0.620143 0.360778 Fe\n0.056828 0.129010 0.209213 B\n0.443139 0.371032 0.290792 B\n0.556168 0.631417 0.707524 B\n0.944030 0.868630 0.792362 B\n0.798296 0.159369 0.469903 O\n0.701679 0.340704 0.030131 O\n0.284647 0.084313 0.222468 O\n0.215260 0.415672 0.277487 O\n0.095318 0.148408 0.941332 O\n0.404623 0.351637 0.558679 O\n0.792940 0.591407 0.714014 O\n0.707255 0.908654 0.786045 O\n0.581990 0.649201 0.444447 O\n0.918203 0.850819 0.055495 O\n0.295690 0.657027 0.972960 O\n0.204563 0.842999 0.527028 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.197612579541218,
"density_atomic": 0.09537493437869121,
"volume": 251.63844312287264,
"volume_molar": 6.31417552130497,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -187.02634118,
"energy_per_atom": -7.7927642158333335,
"energy_above_hull": null,
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"energy_uncorrected": -170.93434118,
"band_gap": 3.0729999999999995,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.931000Z",
"spacegroup": 2
},
{
"id": "mp-1516271",
"created_at": "2022-09-04T14:45:38.108669Z",
"structure_string": "Sr1 Nb1 Cr1 In1 O6\n1.0\n-0.000000 -3.993950 -3.993950\n3.993950 0.000000 -3.993950\n3.993950 -3.993950 -0.000000\nSr Nb Cr In O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Nb\n-0.000000 -0.000000 -0.000000 Cr\n0.250000 0.250000 0.250000 In\n0.750831 0.249169 0.249169 O\n0.249169 0.750831 0.750831 O\n0.750831 0.249169 0.750831 O\n0.249169 0.750831 0.249169 O\n0.750831 0.750831 0.249169 O\n0.249169 0.249169 0.750831 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Nb",
"Cr",
"In",
"O"
],
"chemical_system": "Cr-In-Nb-O-Sr",
"density": 5.777568342139168,
"density_atomic": 0.07848056723570063,
"volume": 127.42007801710974,
"volume_molar": 7.673416454692165,
"formula_full": "Sr1 Nb1 Cr1 In1 O6",
"formula_reduced": "SrNbCrInO6",
"formula_anonymous": "ABCDE6",
"energy": -79.42132488,
"energy_per_atom": -7.942132488,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -73.30032488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7947882,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.167000Z",
"spacegroup": 216
},
{
"id": "mp-1178297",
"created_at": "2022-09-04T14:45:37.721732Z",
"structure_string": "Fe3 Sb1 P4 O16\n1.0\n4.958249 0.057895 0.000000\n0.121133 10.135553 0.000000\n0.000000 0.000000 6.095218\nFe Sb P O\n3 1 4 16\ndirect\n0.462323 0.228261 0.750000 Fe\n0.530270 0.777224 0.250000 Fe\n0.967388 0.273115 0.250000 Fe\n0.036841 0.720017 0.750000 Sb\n0.077646 0.589771 0.250000 P\n0.421791 0.103310 0.250000 P\n0.594600 0.908402 0.750000 P\n0.904987 0.395435 0.750000 P\n0.145865 0.442034 0.250000 O\n0.227640 0.662423 0.053914 O\n0.227640 0.662423 0.446086 O\n0.213017 0.380107 0.750000 O\n0.288136 0.885823 0.750000 O\n0.276879 0.178519 0.051640 O\n0.276879 0.178519 0.448360 O\n0.359505 0.957977 0.250000 O\n0.644871 0.056163 0.750000 O\n0.743148 0.834357 0.553918 O\n0.743148 0.834357 0.946082 O\n0.725652 0.127373 0.250000 O\n0.776869 0.616734 0.250000 O\n0.770083 0.322460 0.552111 O\n0.770083 0.322460 0.947889 O\n0.814737 0.542738 0.750000 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-O-P-Sb",
"density": 3.6281724855700994,
"density_atomic": 0.07836223720826778,
"volume": 306.2699695034718,
"volume_molar": 7.685003612128394,
"formula_full": "Fe3 Sb1 P4 O16",
"formula_reduced": "Fe3Sb(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -184.9490778,
"energy_per_atom": -7.706211575,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -167.1890778,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9223278,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.206000Z",
"spacegroup": 6
},
{
"id": "mp-1046647",
"created_at": "2022-09-04T14:45:30.930391Z",
"structure_string": "Zn2 Co2 P2 O10\n1.0\n5.316716 0.000000 0.000000\n-0.831192 5.327430 0.000000\n-1.861955 -2.224375 6.347698\nZn Co P O\n2 2 2 10\ndirect\n0.319381 0.163604 0.772328 Zn\n0.700724 0.837279 0.270779 Zn\n0.004504 0.495101 0.514658 Co\n0.004191 0.495330 0.014553 Co\n0.664892 0.841744 0.766131 P\n0.341007 0.145230 0.260507 P\n0.693851 0.657395 0.901465 O\n0.861719 0.820100 0.636848 O\n0.313084 0.325864 0.121567 O\n0.139319 0.167549 0.385335 O\n0.637862 0.207733 0.409290 O\n0.302983 0.849069 0.125782 O\n0.366903 0.785727 0.621768 O\n0.709294 0.137956 0.904690 O\n0.915055 0.582660 0.264690 O\n0.093215 0.406403 0.762481 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Zn",
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P-Zn",
"density": 4.346577860153018,
"density_atomic": 0.08899026739844787,
"volume": 179.79494238803764,
"volume_molar": 6.767190318730333,
"formula_full": "Zn2 Co2 P2 O10",
"formula_reduced": "ZnCoPO5",
"formula_anonymous": "ABCD5",
"energy": -108.90729504,
"energy_per_atom": -6.80670594,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.76129504,
"band_gap": 0.1392999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9991708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.367000Z",
"spacegroup": 1
},
{
"id": "mp-1099745",
"created_at": "2022-09-04T14:45:36.608264Z",
"structure_string": "Sr4 Ca28 Fe8 Co24 O80\n1.0\n-0.036398 0.007071 10.660556\n11.161460 0.007159 -0.037604\n-5.552895 15.220941 -5.302001\nSr Ca Fe Co O\n4 28 8 24 80\ndirect\n0.302812 0.561227 0.607308 Sr\n0.054714 0.297241 0.609537 Sr\n0.555711 0.293589 0.610401 Sr\n0.450524 0.200828 0.890809 Sr\n0.304417 0.069404 0.108588 Ca\n0.301961 0.065781 0.605071 Ca\n0.306375 0.567903 0.111609 Ca\n0.805665 0.064451 0.108546 Ca\n0.801794 0.065557 0.606412 Ca\n0.808683 0.565890 0.110577 Ca\n0.809109 0.567086 0.606004 Ca\n0.189174 0.433190 0.387696 Ca\n0.197038 0.434558 0.896918 Ca\n0.193019 0.930628 0.389322 Ca\n0.195894 0.936898 0.894715 Ca\n0.701656 0.434544 0.389987 Ca\n0.701658 0.431443 0.897762 Ca\n0.696422 0.930033 0.388762 Ca\n0.696921 0.937114 0.894914 Ca\n0.056195 0.293537 0.108717 Ca\n0.052075 0.793545 0.108821 Ca\n0.054454 0.787145 0.604616 Ca\n0.558266 0.291939 0.110130 Ca\n0.556149 0.792418 0.111300 Ca\n0.555566 0.793835 0.608092 Ca\n0.443033 0.207640 0.388151 Ca\n0.448140 0.705647 0.388706 Ca\n0.446481 0.714468 0.896079 Ca\n0.941709 0.208462 0.389297 Ca\n0.950029 0.209522 0.894720 Ca\n0.947137 0.703628 0.389515 Ca\n0.945113 0.714997 0.895366 Ca\n0.103836 0.088520 0.749850 Fe\n0.105278 0.597633 0.752974 Fe\n0.611733 0.597050 0.754108 Fe\n0.359329 0.412559 0.755346 Fe\n0.354663 0.909224 0.248779 Fe\n0.356131 0.907011 0.748158 Fe\n0.857465 0.410676 0.753344 Fe\n0.854777 0.908074 0.750757 Fe\n0.005732 0.001292 0.000997 Co\n0.003818 0.997886 0.498063 Co\n0.006869 0.500805 0.001288 Co\n0.001560 0.498163 0.494145 Co\n0.507162 0.000024 0.003350 Co\n0.502384 0.993659 0.492880 Co\n0.507995 0.500572 0.001778 Co\n0.504772 0.499109 0.495926 Co\n0.257021 0.251933 0.002270 Co\n0.247927 0.245462 0.491667 Co\n0.256516 0.752108 0.003031 Co\n0.254742 0.748447 0.497763 Co\n0.759491 0.250134 0.004129 Co\n0.752765 0.247598 0.495837 Co\n0.755868 0.750545 0.001177 Co\n0.758006 0.749489 0.499907 Co\n0.104316 0.092606 0.247860 Co\n0.109570 0.594528 0.249547 Co\n0.608942 0.094236 0.249896 Co\n0.610795 0.091931 0.749613 Co\n0.608907 0.593788 0.249669 Co\n0.357763 0.406664 0.249510 Co\n0.857964 0.406160 0.249556 Co\n0.857235 0.905019 0.249849 Co\n0.124670 0.121136 0.483670 O\n0.123617 0.121799 0.988511 O\n0.117755 0.615237 0.480086 O\n0.126994 0.628112 0.989484 O\n0.616533 0.113346 0.485288 O\n0.630129 0.119203 0.993563 O\n0.628252 0.626155 0.486829 O\n0.623479 0.617432 0.992031 O\n0.139470 0.385153 0.015862 O\n0.126168 0.376226 0.504006 O\n0.137271 0.884662 0.017715 O\n0.134190 0.880090 0.508724 O\n0.642464 0.381734 0.019174 O\n0.628315 0.382804 0.505252 O\n0.633350 0.877728 0.014738 O\n0.637190 0.881631 0.514370 O\n0.367990 0.109677 0.480466 O\n0.374969 0.116453 0.993887 O\n0.379318 0.612425 0.485519 O\n0.371971 0.616736 0.985009 O\n0.870256 0.112020 0.484470 O\n0.874431 0.116915 0.986773 O\n0.874371 0.615054 0.482222 O\n0.874630 0.617030 0.989073 O\n0.390535 0.389809 0.014545 O\n0.376704 0.370907 0.503394 O\n0.383228 0.879163 0.014774 O\n0.389818 0.883857 0.507817 O\n0.887297 0.381492 0.013863 O\n0.880833 0.387875 0.510167 O\n0.887461 0.885533 0.016618 O\n0.881807 0.876007 0.509921 O\n0.085943 0.103547 0.141578 O\n0.087605 0.093719 0.638655 O\n0.086656 0.604080 0.141838 O\n0.079357 0.598628 0.638077 O\n0.587923 0.102645 0.143014 O\n0.591961 0.094971 0.642232 O\n0.586920 0.603859 0.142218 O\n0.588760 0.600160 0.640360 O\n0.445993 0.397784 0.356962 O\n0.456709 0.401909 0.863814 O\n0.450331 0.890893 0.356534 O\n0.448223 0.901124 0.860004 O\n0.940237 0.401206 0.359989 O\n0.952109 0.396659 0.861530 O\n0.943411 0.895700 0.357187 O\n0.950645 0.898554 0.860797 O\n0.337085 0.291285 0.142172 O\n0.331127 0.291369 0.642865 O\n0.338936 0.784981 0.140090 O\n0.336773 0.790821 0.636649 O\n0.841369 0.287919 0.144114 O\n0.828138 0.288046 0.641749 O\n0.836038 0.788585 0.142669 O\n0.840676 0.786877 0.640297 O\n0.192039 0.210525 0.354497 O\n0.192994 0.212500 0.859617 O\n0.197533 0.709648 0.357083 O\n0.197859 0.720034 0.861062 O\n0.694670 0.210486 0.356994 O\n0.693739 0.207385 0.857676 O\n0.695529 0.710055 0.357256 O\n0.703389 0.719090 0.862879 O\n0.423854 0.069031 0.249177 O\n0.422972 0.062997 0.742023 O\n0.426098 0.568018 0.249830 O\n0.432053 0.573636 0.757869 O\n0.923642 0.067549 0.249751 O\n0.921118 0.069831 0.749874 O\n0.927263 0.566875 0.249705 O\n0.922879 0.572203 0.751675 O\n0.175188 0.432546 0.249121 O\n0.180439 0.442054 0.759547 O\n0.173171 0.931002 0.249300 O\n0.173559 0.928495 0.750290 O\n0.675915 0.432124 0.248860 O\n0.680221 0.438866 0.759910 O\n0.674754 0.932464 0.250141 O\n0.673506 0.926808 0.751176 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.228295341812704,
"density_atomic": 0.0794735323070775,
"volume": 1811.9239930546803,
"volume_molar": 7.577542592080935,
"formula_full": "Sr4 Ca28 Fe8 Co24 O80",
"formula_reduced": "SrCa7Fe2(Co3O10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1015.59237154,
"energy_per_atom": -7.052724802361111,
"energy_above_hull": null,
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"energy_uncorrected": -903.27237154,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 115.9980497,
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"updated_at": "2021-11-28T01:37:10.281000Z",
"spacegroup": 1
},
{
"id": "mp-1184587",
"created_at": "2022-09-04T14:45:36.610555Z",
"structure_string": "Hf2 Mn1 Os1\n1.0\n0.000000 3.213974 3.213974\n3.213974 0.000000 3.213974\n3.213974 3.213974 0.000000\nHf Mn Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
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"elements": [
"Hf",
"Mn",
"Os"
],
"chemical_system": "Hf-Mn-Os",
"density": 15.058971280725444,
"density_atomic": 0.06024249055540199,
"volume": 66.39831725285994,
"volume_molar": 9.996500318096476,
"formula_full": "Hf2 Mn1 Os1",
"formula_reduced": "Hf2MnOs",
"formula_anonymous": "ABC2",
"energy": -42.06503603,
"energy_per_atom": -10.5162590075,
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"energy_uncorrected": -42.06503603,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:11.991000Z",
"spacegroup": 225
},
{
"id": "mp-1182189",
"created_at": "2022-09-04T14:45:30.934276Z",
"structure_string": "Co2 P6 H32 N8 O22\n1.0\n11.165693 0.000000 0.000000\n0.000000 8.503388 0.000000\n0.000000 1.573607 8.426340\nCo P H N O\n2 6 32 8 22\ndirect\n0.008743 0.796150 0.627429 Co\n0.508743 0.203850 0.372571 Co\n0.995200 0.340058 0.222542 P\n0.495200 0.659942 0.777458 P\n0.951915 0.168504 0.548154 P\n0.451915 0.831496 0.451846 P\n0.160774 0.070930 0.759020 P\n0.660774 0.929070 0.240980 P\n0.034867 0.821364 0.110654 H\n0.534867 0.178636 0.889346 H\n0.914253 0.603507 0.862487 H\n0.414253 0.396493 0.137513 H\n0.796692 0.848985 0.893140 H\n0.296692 0.151015 0.106860 H\n0.038676 0.457132 0.420008 H\n0.538676 0.542868 0.579992 H\n0.158645 0.601711 0.780159 H\n0.658645 0.398289 0.219841 H\n0.044963 0.467599 0.752370 H\n0.544963 0.532401 0.247630 H\n0.860729 0.557554 0.552463 H\n0.360729 0.442446 0.447537 H\n0.838008 0.735707 0.435960 H\n0.338008 0.264293 0.564040 H\n0.777967 0.694064 0.613400 H\n0.277967 0.305936 0.386600 H\n0.991358 0.827191 0.176332 H\n0.491358 0.172809 0.823668 H\n0.134078 0.720448 0.390364 H\n0.634078 0.279552 0.609636 H\n0.139783 0.911399 0.402814 H\n0.639783 0.088601 0.597186 H\n0.268643 0.771090 0.071763 H\n0.768643 0.228910 0.928237 H\n0.195630 0.613566 0.120148 H\n0.695630 0.386434 0.879852 H\n0.829112 0.382082 0.081870 H\n0.329112 0.617918 0.918130 H\n0.088584 0.164125 0.970215 H\n0.588584 0.835875 0.029785 H\n0.993966 0.665025 0.843515 N\n0.493966 0.334975 0.156485 N\n0.069143 0.579508 0.769625 N\n0.569143 0.420492 0.230375 N\n0.854227 0.678540 0.552045 N\n0.354227 0.321460 0.447955 N\n0.092505 0.807711 0.437689 N\n0.592505 0.192289 0.562311 N\n0.066504 0.313906 0.083150 O\n0.566504 0.686094 0.916850 O\n0.866482 0.410758 0.181883 O\n0.366482 0.589242 0.818117 O\n0.063393 0.466580 0.308758 O\n0.563393 0.533420 0.691242 O\n0.982331 0.183376 0.355649 O\n0.482331 0.816624 0.644351 O\n0.907310 0.999405 0.602276 O\n0.407310 0.000595 0.397724 O\n0.879199 0.310126 0.570112 O\n0.379199 0.689874 0.429888 O\n0.084839 0.189646 0.614473 O\n0.584839 0.810354 0.385527 O\n0.081373 0.072882 0.912831 O\n0.581373 0.927118 0.087169 O\n0.280070 0.147651 0.761432 O\n0.780070 0.852349 0.238568 O\n0.150922 0.902685 0.723891 O\n0.650922 0.097315 0.276109 O\n0.271819 0.655949 0.074550 O\n0.771819 0.344051 0.925450 O\n",
"nsites": 70,
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"elements": [
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"P",
"H",
"N",
"O"
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