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{
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"results": [
{
"id": "mp-818683",
"created_at": "2022-09-04T14:46:18.959879Z",
"structure_string": "Ca4 Fe4 Si10 O30\n1.0\n6.694664 0.000000 0.000000\n-0.495796 7.484766 0.000000\n-0.649795 -2.816666 11.516347\nCa Fe Si O\n4 4 10 30\ndirect\n0.838655 0.716781 0.044455 Ca\n0.161345 0.283219 0.955545 Ca\n0.702809 0.269950 0.482469 Ca\n0.297191 0.730050 0.517531 Ca\n0.933359 0.908920 0.350049 Fe\n0.066641 0.091080 0.649951 Fe\n0.814705 0.449096 0.769352 Fe\n0.185295 0.550904 0.230648 Fe\n0.422896 0.964808 0.313029 Si\n0.577104 0.035192 0.686971 Si\n0.346154 0.786295 0.053445 Si\n0.653846 0.213705 0.946555 Si\n0.117584 0.820071 0.835904 Si\n0.882416 0.179929 0.164096 Si\n0.316583 0.478453 0.711492 Si\n0.683417 0.521547 0.288508 Si\n0.209403 0.305827 0.442730 Si\n0.790597 0.694173 0.557270 Si\n0.381968 0.182972 0.376428 O\n0.618032 0.817028 0.623572 O\n0.644092 0.952991 0.377712 O\n0.355908 0.047009 0.622288 O\n0.235193 0.834717 0.346676 O\n0.764807 0.165283 0.653324 O\n0.419708 0.943427 0.175129 O\n0.580292 0.056573 0.824871 O\n0.172074 0.639987 0.085201 O\n0.827926 0.360013 0.914799 O\n0.528221 0.697930 0.990894 O\n0.471779 0.302070 0.009106 O\n0.259365 0.695511 0.740139 O\n0.740635 0.304489 0.259861 O\n0.923401 0.690463 0.853029 O\n0.076599 0.309537 0.146971 O\n0.065828 0.000163 0.788200 O\n0.934172 0.999837 0.211800 O\n0.530439 0.441296 0.761098 O\n0.469561 0.558704 0.238902 O\n0.127170 0.350987 0.743455 O\n0.872830 0.649013 0.256545 O\n0.328722 0.428082 0.566405 O\n0.671278 0.571918 0.433595 O\n0.029481 0.163844 0.469481 O\n0.970519 0.836156 0.530519 O\n0.147809 0.467884 0.382740 O\n0.852191 0.532116 0.617260 O\n0.222278 0.900948 0.968343 O\n0.777722 0.099052 0.031657 O\n",
"nsites": 48,
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"elements": [
"Ca",
"Fe",
"Si",
"O"
],
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"density": 3.293473279268684,
"density_atomic": 0.08318010857109155,
"volume": 577.0610404887345,
"volume_molar": 7.239880860281705,
"formula_full": "Ca4 Fe4 Si10 O30",
"formula_reduced": "Ca2Fe2(SiO3)5",
"formula_anonymous": "A2B2C5D15",
"energy": -386.81250619,
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"band_gap": 1.0906000000000002,
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"updated_at": "2021-11-28T01:37:24.075000Z",
"spacegroup": 2
},
{
"id": "mp-567771",
"created_at": "2022-09-04T14:43:37.856549Z",
"structure_string": "Ba1 Si6 N8\n1.0\n-2.435808 3.996069 4.712417\n2.435808 -3.996069 4.712417\n2.435808 3.996069 -4.712417\nBa Si N\n1 6 8\ndirect\n0.000000 0.166192 0.166192 Ba\n0.540667 0.491373 0.353013 Si\n0.459333 0.812345 0.950705 Si\n0.861640 0.812345 0.353013 Si\n0.138360 0.491373 0.950705 Si\n0.628261 0.275619 0.647357 Si\n0.371739 0.019096 0.647357 Si\n0.318045 0.620032 0.301987 N\n0.118562 0.098520 0.620725 N\n0.881438 0.502163 0.979958 N\n0.785653 0.707508 0.493160 N\n0.477795 0.098520 0.979958 N\n0.522205 0.502163 0.620725 N\n0.214347 0.707508 0.921855 N\n0.681955 0.983943 0.301987 N\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ba",
"Si",
"N"
],
"chemical_system": "Ba-N-Si",
"density": 3.7821180572785478,
"density_atomic": 0.08175447286010198,
"volume": 183.47619983640476,
"volume_molar": 7.366130010164789,
"formula_full": "Ba1 Si6 N8",
"formula_reduced": "Ba(Si3N4)2",
"formula_anonymous": "AB6C8",
"energy": -120.87975801,
"energy_per_atom": -8.058650534,
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"updated_at": "2021-11-28T01:36:22.268000Z",
"spacegroup": 44
},
{
"id": "mp-779341",
"created_at": "2022-09-04T14:44:58.832959Z",
"structure_string": "Li9 Mn12 B12 O36\n1.0\n9.095597 0.000000 0.000000\n4.545819 7.888253 0.000000\n4.254880 2.713355 10.514201\nLi Mn B O\n9 12 12 36\ndirect\n0.223605 0.058013 0.666362 Li\n0.369058 0.252396 0.166698 Li\n0.048527 0.884849 0.176548 Li\n0.416746 0.593305 0.417956 Li\n0.529528 0.389594 0.675679 Li\n0.719910 0.576631 0.170361 Li\n0.934679 0.083144 0.906493 Li\n0.761536 0.910408 0.412209 Li\n0.889867 0.700016 0.657441 Li\n0.053743 0.218478 0.131568 Mn\n0.114823 0.548050 0.380292 Mn\n0.293972 0.084073 0.883649 Mn\n0.401246 0.588727 0.121962 Mn\n0.210508 0.765241 0.626262 Mn\n0.577396 0.058442 0.633476 Mn\n0.411591 0.957423 0.379098 Mn\n0.772997 0.274383 0.386657 Mn\n0.589267 0.430278 0.882466 Mn\n0.722499 0.922626 0.128455 Mn\n0.889710 0.387585 0.627901 Mn\n0.924921 0.739597 0.892508 Mn\n0.057875 0.555563 0.141710 B\n0.094341 0.922028 0.373253 B\n0.242834 0.402633 0.617527 B\n0.441576 0.276858 0.373319 B\n0.400447 0.908466 0.135705 B\n0.735520 0.245957 0.127392 B\n0.254490 0.771197 0.866008 B\n0.618931 0.085464 0.868932 B\n0.567613 0.733113 0.621401 B\n0.904390 0.065354 0.622078 B\n0.749680 0.625190 0.374332 B\n0.940216 0.403434 0.873578 B\n0.032805 0.104231 0.320031 O\n0.011986 0.125074 0.626474 O\n0.138996 0.386145 0.138907 O\n0.126850 0.625553 0.191214 O\n0.449143 0.006475 0.169124 O\n0.089019 0.483820 0.569597 O\n0.022592 0.827837 0.363876 O\n0.346580 0.213843 0.354715 O\n0.065206 0.287055 0.949020 O\n0.305303 0.222671 0.670555 O\n0.371282 0.463306 0.347389 O\n0.239761 0.988035 0.099550 O\n0.574184 0.334181 0.094745 O\n0.323495 0.501640 0.607483 O\n0.236748 0.841302 0.432537 O\n0.595110 0.172229 0.416063 O\n0.188783 0.709701 0.808967 O\n0.500461 0.737027 0.136663 O\n0.842273 0.075084 0.119518 O\n0.791548 0.336293 0.165539 O\n0.186685 0.947460 0.854589 O\n0.531367 0.262358 0.851067 O\n0.402318 0.839647 0.589822 O\n0.665436 0.542322 0.363563 O\n0.743083 0.182457 0.589838 O\n0.380053 0.650056 0.933863 O\n0.618968 0.554203 0.667730 O\n0.687952 0.806307 0.338143 O\n0.905134 0.670036 0.097108 O\n0.900419 0.522450 0.422743 O\n0.672694 0.812873 0.601509 O\n0.867253 0.330717 0.835316 O\n0.561997 0.993758 0.835117 O\n0.897496 0.577066 0.833167 O\n0.768488 0.991447 0.920248 O\n0.953463 0.884922 0.645914 O\n",
"nsites": 69,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1420812309213115,
"density_atomic": 0.09146622906500357,
"volume": 754.3767869883737,
"volume_molar": 6.58400463379786,
"formula_full": "Li9 Mn12 B12 O36",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -556.05672388,
"energy_per_atom": -8.058793099710146,
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"updated_at": "2021-11-28T01:36:45.791000Z",
"spacegroup": 1
},
{
"id": "mp-672259",
"created_at": "2022-09-04T14:40:16.067231Z",
"structure_string": "Al1 Fe2 Mo1\n1.0\n0.000000 2.930360 2.930360\n2.930360 0.000000 2.930360\n2.930360 2.930360 0.000000\nAl Fe Mo\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 4,
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"elements": [
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"Fe",
"Mo"
],
"chemical_system": "Al-Fe-Mo",
"density": 7.741150964994515,
"density_atomic": 0.07948168457511168,
"volume": 50.3260596624613,
"volume_molar": 7.5767653795875,
"formula_full": "Al1 Fe2 Mo1",
"formula_reduced": "AlFe2Mo",
"formula_anonymous": "ABC2",
"energy": -32.23539531,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:47.785000Z",
"spacegroup": 225
},
{
"id": "mp-10371",
"created_at": "2022-09-04T14:47:24.277043Z",
"structure_string": "Cr4 Ga2 N2\n1.0\n1.470065 -2.546227 0.000000\n1.470065 2.546227 0.000000\n0.000000 0.000000 12.214343\nCr Ga N\n4 2 2\ndirect\n0.666667 0.333333 0.580045 Cr\n0.333333 0.666667 0.419955 Cr\n0.333333 0.666667 0.080045 Cr\n0.666667 0.333333 0.919955 Cr\n0.666667 0.333333 0.250000 Ga\n0.333333 0.666667 0.750000 Ga\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 8,
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"elements": [
"Cr",
"Ga",
"N"
],
"chemical_system": "Cr-Ga-N",
"density": 6.818051388298378,
"density_atomic": 0.08748955808232381,
"volume": 91.43948346924273,
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"formula_full": "Cr4 Ga2 N2",
"formula_reduced": "Cr2GaN",
"formula_anonymous": "ABC2",
"energy": -64.47080872,
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"updated_at": "2021-11-28T01:38:08.990000Z",
"spacegroup": 194
},
{
"id": "mp-1013850",
"created_at": "2022-09-04T14:44:00.241855Z",
"structure_string": "Li4 V8 P8 O36\n1.0\n6.381974 0.000000 0.000000\n0.000000 7.713252 0.000000\n0.000000 0.000000 13.938073\nLi V P O\n4 8 8 36\ndirect\n0.750000 0.953108 0.766480 Li\n0.750000 0.546892 0.266480 Li\n0.250000 0.453108 0.733520 Li\n0.250000 0.046892 0.233520 Li\n0.750000 0.350366 0.881121 V\n0.250000 0.649634 0.118879 V\n0.250000 0.850366 0.618879 V\n0.750000 0.149634 0.381121 V\n0.500000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.250000 0.351841 0.935549 P\n0.750000 0.648159 0.064451 P\n0.750000 0.851841 0.564451 P\n0.250000 0.148159 0.435549 P\n0.750000 0.383958 0.692356 P\n0.750000 0.116042 0.192356 P\n0.250000 0.883958 0.807644 P\n0.250000 0.616042 0.307644 P\n0.047323 0.596516 0.368568 O\n0.547323 0.403484 0.631432 O\n0.952677 0.096516 0.131432 O\n0.452677 0.903484 0.868568 O\n0.952677 0.403484 0.631432 O\n0.452677 0.596516 0.368568 O\n0.047323 0.903484 0.868568 O\n0.547323 0.096516 0.131432 O\n0.250000 0.334119 0.482019 O\n0.750000 0.665881 0.517981 O\n0.750000 0.834119 0.017981 O\n0.250000 0.165881 0.982019 O\n0.750000 0.146995 0.946873 O\n0.250000 0.853005 0.053127 O\n0.250000 0.646995 0.553127 O\n0.750000 0.353005 0.446873 O\n0.750000 0.212300 0.751188 O\n0.250000 0.787700 0.248812 O\n0.250000 0.712300 0.748812 O\n0.750000 0.287700 0.251188 O\n0.440337 0.133642 0.368525 O\n0.940337 0.866358 0.631475 O\n0.559663 0.633642 0.131475 O\n0.059663 0.366358 0.868525 O\n0.559663 0.866358 0.631475 O\n0.059663 0.133642 0.368525 O\n0.440337 0.366358 0.868525 O\n0.940337 0.633642 0.131475 O\n0.750000 0.515104 0.983962 O\n0.250000 0.021033 0.725243 O\n0.250000 0.478967 0.225243 O\n0.750000 0.521033 0.774757 O\n0.750000 0.984896 0.483962 O\n0.250000 0.015104 0.516038 O\n0.250000 0.484896 0.016038 O\n0.750000 0.978967 0.274757 O\n",
"nsites": 56,
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"elements": [
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"V",
"P",
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],
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"density": 3.0472058206869765,
"density_atomic": 0.08161927659182876,
"volume": 686.1124275831476,
"volume_molar": 7.378331457305395,
"formula_full": "Li4 V8 P8 O36",
"formula_reduced": "LiV2P2O9",
"formula_anonymous": "AB2C2D9",
"energy": -451.29627346,
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"updated_at": "2021-11-28T01:36:10.245000Z",
"spacegroup": 62
},
{
"id": "mp-781619",
"created_at": "2022-09-04T14:41:35.685870Z",
"structure_string": "Li9 Mn12 B12 O36\n1.0\n9.083583 0.000000 0.000000\n4.538580 7.914124 0.000000\n4.298440 2.432870 10.419737\nLi Mn B O\n9 12 12 36\ndirect\n0.329597 0.366217 0.827945 Li\n0.187313 0.181526 0.597804 Li\n0.183889 0.135271 0.348988 Li\n0.005780 0.000203 0.830310 Li\n0.849496 0.869879 0.582883 Li\n0.858928 0.825757 0.327306 Li\n0.632658 0.689051 0.845878 Li\n0.678369 0.687232 0.097939 Li\n0.508040 0.495670 0.321861 Li\n0.824577 0.164323 0.362246 Mn\n0.681575 0.312181 0.867807 Mn\n0.691979 0.018582 0.122562 Mn\n0.509190 0.211008 0.616403 Mn\n0.158448 0.468559 0.366337 Mn\n0.967470 0.663495 0.873158 Mn\n0.036471 0.333586 0.116306 Mn\n0.824081 0.531609 0.612276 Mn\n0.517470 0.804918 0.375472 Mn\n0.306016 0.018139 0.876524 Mn\n0.308362 0.696541 0.116133 Mn\n0.206493 0.801672 0.621244 Mn\n0.489705 0.149025 0.380632 B\n0.326164 0.653281 0.865024 B\n0.366878 0.986486 0.137501 B\n0.158228 0.524491 0.625635 B\n0.154903 0.806370 0.376548 B\n0.980916 0.332896 0.867873 B\n0.015698 0.667859 0.124899 B\n0.859819 0.162187 0.632246 B\n0.826824 0.480671 0.369171 B\n0.642391 0.999158 0.876845 B\n0.682042 0.362012 0.111830 B\n0.499283 0.872893 0.630647 B\n0.740450 0.057408 0.905173 O\n0.777743 0.113886 0.582263 O\n0.489977 0.118601 0.837566 O\n0.550304 0.243910 0.408029 O\n0.430206 0.488147 0.855939 O\n0.644623 0.278383 0.051608 O\n0.394530 0.028967 0.668105 O\n0.321948 0.450529 0.643645 O\n0.312259 0.203573 0.401826 O\n0.172848 0.749406 0.815707 O\n0.254813 0.667861 0.313523 O\n0.070255 0.391971 0.903863 O\n0.050309 0.164627 0.860797 O\n0.257861 0.142156 0.166834 O\n0.096046 0.451606 0.578793 O\n0.046740 0.691467 0.655854 O\n0.180947 0.555216 0.153756 O\n0.031617 0.064940 0.637831 O\n0.978398 0.892856 0.390973 O\n0.817705 0.452040 0.837849 O\n0.949665 0.320741 0.341641 O\n0.880771 0.575715 0.405528 O\n0.703427 0.822666 0.892729 O\n0.937645 0.832127 0.142524 O\n0.940773 0.605665 0.078884 O\n0.762594 0.315621 0.680881 O\n0.828879 0.266639 0.161371 O\n0.668177 0.778935 0.645017 O\n0.657643 0.549121 0.362531 O\n0.610235 0.999445 0.334563 O\n0.362320 0.743176 0.919563 O\n0.571550 0.528198 0.126666 O\n0.433359 0.807376 0.578600 O\n0.528032 0.888815 0.170473 O\n0.243659 0.849207 0.427964 O\n0.318575 0.918342 0.073910 O\n",
"nsites": 69,
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"elements": [
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"B",
"O"
],
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"density": 3.1643821642503243,
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"volume": 749.0603284955772,
"volume_molar": 6.537603965119137,
"formula_full": "Li9 Mn12 B12 O36",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -556.06352704,
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"updated_at": "2021-11-28T01:35:27.606000Z",
"spacegroup": 1
},
{
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{
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{
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"created_at": "2022-09-04T14:41:00.042213Z",
"structure_string": "La4 Co3 O10\n1.0\n-1.938681 1.938681 14.145360\n1.938681 -1.938681 14.145360\n1.938681 1.938681 -14.145360\nLa Co O\n4 3 10\ndirect\n0.566944 0.566944 0.000000 La\n0.433056 0.433056 0.000000 La\n0.301298 0.301298 0.000000 La\n0.698702 0.698702 0.000000 La\n0.140405 0.140405 0.000000 Co\n0.859595 0.859595 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.140393 0.640393 0.500000 O\n0.068192 0.068192 0.000000 O\n0.640393 0.140393 0.500000 O\n0.859607 0.359607 0.500000 O\n0.359607 0.859607 0.500000 O\n0.931808 0.931808 0.000000 O\n0.219065 0.219065 0.000000 O\n0.780935 0.780935 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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{
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"structure_string": "Li6 V10 O20\n1.0\n-1.105887 5.014671 -0.216788\n-2.385448 2.054330 7.217500\n10.361005 -0.110494 0.391928\nLi V O\n6 10 20\ndirect\n0.002308 0.498304 0.249271 Li\n0.997582 0.501798 0.750792 Li\n0.520791 0.393703 0.100231 Li\n0.521539 0.392650 0.599133 Li\n0.478447 0.607356 0.400918 Li\n0.479155 0.606341 0.899827 Li\n0.499990 0.999983 0.000002 V\n0.019697 0.688123 0.559489 V\n0.980359 0.311845 0.440507 V\n0.960571 0.900967 0.346091 V\n0.039489 0.099042 0.653891 V\n0.500014 0.999987 0.499992 V\n0.020351 0.688022 0.059569 V\n0.979698 0.311963 0.940448 V\n0.960563 0.901085 0.846024 V\n0.039411 0.098949 0.153954 V\n0.226487 0.859082 0.021815 O\n0.225494 0.858852 0.521881 O\n0.774538 0.141123 0.478088 O\n0.773467 0.140906 0.978155 O\n0.789078 0.518884 0.053607 O\n0.789061 0.518702 0.553595 O\n0.210950 0.481319 0.446432 O\n0.210887 0.481149 0.946401 O\n0.786126 0.939822 0.160429 O\n0.785347 0.940435 0.660717 O\n0.214678 0.059543 0.339255 O\n0.213857 0.060158 0.839565 O\n0.256282 0.230927 0.098256 O\n0.257632 0.230182 0.597960 O\n0.742424 0.769748 0.401997 O\n0.743709 0.769038 0.901715 O\n0.192045 0.670236 0.228676 O\n0.191558 0.670512 0.728550 O\n0.808436 0.329507 0.271460 O\n0.807977 0.329755 0.771307 O\n",
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{
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