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{
"count": 146323,
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"results": [
{
"id": "mp-1396064",
"created_at": "2022-09-04T14:46:29.169176Z",
"structure_string": "Li3 Co4 O8\n1.0\n5.683273 0.000000 0.000000\n-2.707147 5.062339 0.000000\n-0.211385 -3.214112 4.826980\nLi Co O\n3 4 8\ndirect\n0.499531 0.001397 0.002616 Li\n0.500433 0.502813 0.501389 Li\n0.499608 0.008929 0.508987 Li\n0.499920 0.500551 0.000524 Co\n0.998502 0.000625 0.002261 Co\n0.999979 0.500877 0.000941 Co\n0.001839 0.502663 0.500584 Co\n0.450841 0.713837 0.788731 O\n0.997014 0.267286 0.788138 O\n0.970699 0.730713 0.778053 O\n0.495057 0.271781 0.778198 O\n0.504653 0.728031 0.221776 O\n0.029104 0.270900 0.223813 O\n0.002574 0.734339 0.213892 O\n0.548980 0.287816 0.213011 O\n",
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"elements": [
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"Co",
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],
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"density": 4.5980932861970105,
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"volume": 138.87537412653424,
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"formula_full": "Li3 Co4 O8",
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"spacegroup": 2
},
{
"id": "mp-1212399",
"created_at": "2022-09-04T14:46:29.176826Z",
"structure_string": "H8 I4 N4 O8\n1.0\n-3.657514 3.657514 8.400382\n3.657514 -3.657514 8.400382\n3.657514 3.657514 -8.400382\nH I N O\n8 4 4 8\ndirect\n0.881024 0.623410 0.357191 H\n0.266218 0.523833 0.642809 H\n0.373410 0.516218 0.242386 H\n0.868976 0.626590 0.142809 H\n0.273833 0.131024 0.757614 H\n0.483782 0.726167 0.857191 H\n0.376590 0.733782 0.257614 H\n0.476167 0.118976 0.742386 H\n0.375000 0.125000 0.250000 I\n0.875000 0.125000 0.750000 I\n0.875000 0.125000 0.250000 I\n0.875000 0.625000 0.750000 I\n0.875000 0.625000 0.250000 N\n0.375000 0.625000 0.750000 N\n0.375000 0.625000 0.250000 N\n0.375000 0.125000 0.750000 N\n0.314390 0.278212 0.129604 O\n0.148608 0.184787 0.870396 O\n0.028212 0.398608 0.463821 O\n0.435610 0.971788 0.370396 O\n0.934787 0.564390 0.536179 O\n0.601392 0.065213 0.629604 O\n0.721788 0.851392 0.036179 O\n0.815213 0.685610 0.963821 O\n",
"nsites": 24,
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"elements": [
"H",
"I",
"N",
"O"
],
"chemical_system": "H-I-N-O",
"density": 2.5848304454205016,
"density_atomic": 0.053392495580619245,
"volume": 449.5013716630184,
"volume_molar": 11.279002216532383,
"formula_full": "H8 I4 N4 O8",
"formula_reduced": "H2INO2",
"formula_anonymous": "ABC2D2",
"energy": -96.80626137,
"energy_per_atom": -4.03359422375,
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"energy_uncorrected": -94.07426137,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.8664522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.372000Z",
"spacegroup": 88
},
{
"id": "mp-777833",
"created_at": "2022-09-04T14:46:29.187478Z",
"structure_string": "Fe10 O4 F16\n1.0\n4.820162 0.000000 0.022065\n0.000000 4.824027 0.000000\n0.072268 0.000000 16.062620\nFe O F\n10 4 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.995924 0.013108 0.192261 Fe\n0.973758 0.971952 0.399103 Fe\n0.026242 0.028048 0.600897 Fe\n0.004076 0.986892 0.807739 Fe\n0.526242 0.471952 0.100897 Fe\n0.500000 0.500000 0.500000 Fe\n0.504076 0.513108 0.307739 Fe\n0.495924 0.486892 0.692261 Fe\n0.473758 0.528048 0.899103 Fe\n0.174002 0.823555 0.895312 O\n0.325998 0.323555 0.604688 O\n0.674002 0.676445 0.395312 O\n0.825998 0.176445 0.104688 O\n0.217574 0.786761 0.110075 F\n0.194008 0.797366 0.290007 F\n0.194474 0.803467 0.498907 F\n0.204295 0.804087 0.707846 F\n0.305526 0.303467 0.001093 F\n0.305992 0.297366 0.209993 F\n0.282426 0.286761 0.389925 F\n0.295705 0.304087 0.792154 F\n0.694474 0.696533 0.998907 F\n0.704295 0.695913 0.207846 F\n0.717574 0.713239 0.610075 F\n0.694008 0.702634 0.790007 F\n0.805526 0.196533 0.501093 F\n0.795705 0.195913 0.292154 F\n0.782426 0.213239 0.889925 F\n0.805992 0.202634 0.709993 F\n",
"nsites": 30,
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"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.118880349428492,
"density_atomic": 0.08032346773578697,
"volume": 373.48985104429113,
"volume_molar": 7.49736151806718,
"formula_full": "Fe10 O4 F16",
"formula_reduced": "Fe5(OF4)2",
"formula_anonymous": "A2B5C8",
"energy": -204.6519516,
"energy_per_atom": -6.82173172,
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"updated_at": "2021-11-28T01:37:41.790000Z",
"spacegroup": 14
},
{
"id": "mp-1285988",
"created_at": "2022-09-04T14:46:29.200933Z",
"structure_string": "Li2 V6 O8\n1.0\n3.108840 2.935578 4.274863\n-2.968258 3.208132 -4.322508\n-2.949417 3.139271 4.260375\nLi V O\n2 6 8\ndirect\n0.999975 0.500025 0.000010 Li\n0.499980 0.500027 0.000013 Li\n0.499956 0.000001 0.000028 V\n0.999982 0.000028 0.999994 V\n0.499965 0.500016 0.500010 V\n0.499953 0.000003 0.500009 V\n0.999957 0.000004 0.500011 V\n0.999960 0.500019 0.500029 V\n0.019509 0.761941 0.742022 O\n0.499054 0.759382 0.740549 O\n0.500882 0.240664 0.259473 O\n0.980440 0.238115 0.257989 O\n0.000066 0.757989 0.243197 O\n0.514151 0.760436 0.246010 O\n0.485813 0.239633 0.754033 O\n0.999860 0.242059 0.756836 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 4.649231692037371,
"density_atomic": 0.10009989201964986,
"volume": 159.84033226388655,
"volume_molar": 6.01613112511434,
"formula_full": "Li2 V6 O8",
"formula_reduced": "LiV3O4",
"formula_anonymous": "AB3C4",
"energy": -134.49861677,
"energy_per_atom": -8.406163548125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -118.80261677,
"band_gap": 0.2220999999999993,
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"updated_at": "2021-11-28T01:37:40.480000Z",
"spacegroup": 2
},
{
"id": "mp-613733",
"created_at": "2022-09-04T14:46:29.243241Z",
"structure_string": "K2 Pd1 N2 Cl2 O4\n1.0\n4.506380 0.000000 0.000000\n1.267644 7.088655 0.000000\n1.621752 2.991218 7.066787\nK Pd N Cl O\n2 1 2 2 4\ndirect\n0.883002 0.320848 0.340181 K\n0.119568 0.680492 0.656995 K\n0.502612 0.000952 0.997886 Pd\n0.701405 0.273528 0.868380 N\n0.301430 0.728893 0.127725 N\n0.520597 0.990347 0.702681 Cl\n0.480561 0.011994 0.294531 Cl\n0.828996 0.331518 0.961824 O\n0.323965 0.612703 0.297608 O\n0.699368 0.382267 0.695194 O\n0.153998 0.678359 0.039205 O\n",
"nsites": 11,
"nelements": 5,
"elements": [
"K",
"Pd",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-K-N-O-Pd",
"density": 2.556420222199148,
"density_atomic": 0.04872805008674088,
"volume": 225.74266732239198,
"volume_molar": 12.358673801393607,
"formula_full": "K2 Pd1 N2 Cl2 O4",
"formula_reduced": "K2PdN2(ClO2)2",
"formula_anonymous": "AB2C2D2E4",
"energy": -61.42906285000001,
"energy_per_atom": -5.58446025909091,
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"energy_uncorrected": -57.45306285,
"band_gap": 2.006,
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"updated_at": "2021-11-28T01:37:39.205000Z",
"spacegroup": 1
},
{
"id": "mp-641919",
"created_at": "2022-09-04T14:46:29.256550Z",
"structure_string": "K2 Li6 Ca14 Ti4 Si24 O72 F4\n1.0\n4.925684 8.554195 0.000000\n-4.925684 8.554195 0.000000\n0.000000 8.093198 19.484208\nK Li Ca Ti Si O F\n2 6 14 4 24 72 4\ndirect\n0.929130 0.070870 0.250000 K\n0.070870 0.929130 0.750000 K\n0.435559 0.071764 0.248744 Li\n0.928236 0.564441 0.251256 Li\n0.417506 0.582494 0.250000 Li\n0.071764 0.435559 0.748744 Li\n0.564441 0.928236 0.751256 Li\n0.582494 0.417506 0.750000 Li\n0.434349 0.711212 0.999947 Ca\n0.711212 0.434349 0.499947 Ca\n0.861906 0.428151 0.993374 Ca\n0.147503 0.292531 0.487372 Ca\n0.707469 0.852497 0.012628 Ca\n0.565651 0.288788 0.000053 Ca\n0.000000 0.000000 0.000000 Ca\n0.138094 0.571849 0.006626 Ca\n0.428151 0.861906 0.493374 Ca\n0.288788 0.565651 0.500053 Ca\n0.292531 0.147503 0.987372 Ca\n0.852497 0.707469 0.512628 Ca\n0.000000 0.000000 0.500000 Ca\n0.571849 0.138094 0.506626 Ca\n0.404791 0.264128 0.748351 Ti\n0.735872 0.595209 0.751649 Ti\n0.595209 0.735872 0.251649 Ti\n0.264128 0.404791 0.248351 Ti\n0.120431 0.651052 0.360719 Si\n0.107563 0.754637 0.139734 Si\n0.733899 0.004383 0.140118 Si\n0.246738 0.230513 0.637606 Si\n0.266101 0.995617 0.859882 Si\n0.892437 0.245363 0.860266 Si\n0.879569 0.348948 0.639281 Si\n0.995617 0.266101 0.359882 Si\n0.141123 0.510681 0.859522 Si\n0.611644 0.370965 0.139271 Si\n0.753262 0.769487 0.362394 Si\n0.769487 0.753262 0.862394 Si\n0.489319 0.858877 0.640478 Si\n0.629035 0.388356 0.360729 Si\n0.510681 0.141123 0.359522 Si\n0.245363 0.892437 0.360266 Si\n0.230513 0.246738 0.137606 Si\n0.348948 0.879569 0.139281 Si\n0.004383 0.733899 0.640118 Si\n0.754637 0.107563 0.639734 Si\n0.388356 0.629035 0.860729 Si\n0.370965 0.611644 0.639271 Si\n0.858877 0.489319 0.140478 Si\n0.651052 0.120431 0.860719 Si\n0.678041 0.175692 0.159120 O\n0.407466 0.886618 0.305730 O\n0.939026 0.743411 0.345314 O\n0.301799 0.300517 0.056511 O\n0.728553 0.029674 0.060488 O\n0.116235 0.563499 0.441677 O\n0.743411 0.939026 0.845314 O\n0.262478 0.308833 0.689675 O\n0.830021 0.263276 0.940300 O\n0.698201 0.699483 0.943489 O\n0.563499 0.116235 0.941677 O\n0.555619 0.547352 0.808724 O\n0.247914 0.606507 0.845538 O\n0.242611 0.531823 0.308164 O\n0.113382 0.592534 0.194270 O\n0.970326 0.271447 0.439512 O\n0.922321 0.898878 0.148204 O\n0.398142 0.559414 0.942035 O\n0.263276 0.830021 0.440300 O\n0.898878 0.922321 0.648204 O\n0.211630 0.398302 0.804285 O\n0.559414 0.398142 0.442035 O\n0.452648 0.444381 0.691276 O\n0.256589 0.060974 0.154686 O\n0.393493 0.752086 0.654462 O\n0.175692 0.678041 0.659120 O\n0.926512 0.620714 0.695661 O\n0.547352 0.555619 0.308724 O\n0.620714 0.926512 0.195661 O\n0.964714 0.650168 0.844671 O\n0.752086 0.393493 0.154462 O\n0.029674 0.728553 0.560488 O\n0.883765 0.436501 0.558323 O\n0.788370 0.601698 0.195715 O\n0.601858 0.440586 0.057965 O\n0.736724 0.169979 0.559700 O\n0.123992 0.417767 0.939528 O\n0.417767 0.123992 0.439528 O\n0.379286 0.073488 0.804339 O\n0.699483 0.698201 0.443489 O\n0.308833 0.262478 0.189675 O\n0.737522 0.691167 0.310325 O\n0.691167 0.737522 0.810325 O\n0.169979 0.736724 0.059700 O\n0.757389 0.468177 0.691836 O\n0.794514 0.175639 0.840803 O\n0.436501 0.883765 0.058323 O\n0.205486 0.824361 0.159197 O\n0.060974 0.256589 0.654686 O\n0.101122 0.077679 0.351796 O\n0.582233 0.876008 0.560472 O\n0.349832 0.035286 0.655329 O\n0.876008 0.582233 0.060472 O\n0.444381 0.452648 0.191276 O\n0.073488 0.379286 0.304339 O\n0.824308 0.321959 0.340880 O\n0.175639 0.794514 0.340803 O\n0.601698 0.788370 0.695715 O\n0.606507 0.247914 0.345538 O\n0.300517 0.301799 0.556511 O\n0.824361 0.205486 0.659197 O\n0.440586 0.601858 0.557965 O\n0.531823 0.242611 0.808164 O\n0.468177 0.757389 0.191836 O\n0.077679 0.101122 0.851796 O\n0.592534 0.113382 0.694270 O\n0.321959 0.824308 0.840880 O\n0.886618 0.407466 0.805730 O\n0.271447 0.970326 0.939512 O\n0.035286 0.349832 0.155329 O\n0.398302 0.211630 0.304285 O\n0.650168 0.964714 0.344671 O\n0.173412 0.034723 0.536471 F\n0.965277 0.826588 0.963529 F\n0.034723 0.173412 0.036471 F\n0.826588 0.965277 0.463529 F\n",
"nsites": 126,
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"elements": [
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"Ca",
"Ti",
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"O",
"F"
],
"chemical_system": "Ca-F-K-Li-O-Si-Ti",
"density": 2.805824558306482,
"density_atomic": 0.07673828680742505,
"volume": 1641.9443962333607,
"volume_molar": 7.847635138262311,
"formula_full": "K2 Li6 Ca14 Ti4 Si24 O72 F4",
"formula_reduced": "KLi3Ca7Ti2Si12(O18F)2",
"formula_anonymous": "AB2C2D3E7F12G36",
"energy": -990.87641495,
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"updated_at": "2021-11-28T01:37:37.128000Z",
"spacegroup": 15
},
{
"id": "mp-1225023",
"created_at": "2022-09-04T14:46:29.257875Z",
"structure_string": "Fe3 Mo5 N8\n1.0\n1.431764 11.191110 0.000000\n-1.431764 11.191110 0.000000\n0.000000 1.054171 4.855813\nFe Mo N\n3 5 8\ndirect\n0.000000 0.000000 0.000000 Fe\n0.249234 0.249234 0.749456 Fe\n0.750766 0.750766 0.250544 Fe\n0.127695 0.127695 0.871301 Mo\n0.629462 0.629462 0.372890 Mo\n0.872305 0.872305 0.128699 Mo\n0.370538 0.370538 0.627110 Mo\n0.500000 0.500000 0.500000 Mo\n0.566759 0.566759 0.762755 N\n0.066856 0.066856 0.268004 N\n0.809665 0.809665 0.854356 N\n0.310092 0.310092 0.353281 N\n0.933144 0.933144 0.731996 N\n0.433241 0.433241 0.237245 N\n0.689908 0.689908 0.646719 N\n0.190335 0.190335 0.145644 N\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Fe-Mo-N",
"density": 8.102507184452557,
"density_atomic": 0.10282138051970627,
"volume": 155.60965938337614,
"volume_molar": 5.8568954526396615,
"formula_full": "Fe3 Mo5 N8",
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"energy": -153.04248519,
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{
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