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{
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"results": [
{
"id": "mp-558979",
"created_at": "2022-09-04T14:47:31.120525Z",
"structure_string": "V2 S4 N6 Cl4\n1.0\n5.796018 0.000000 0.000000\n-2.314356 7.301719 0.000000\n-1.152462 -0.385313 8.035648\nV S N Cl\n2 4 6 4\ndirect\n0.248786 0.005394 0.136684 V\n0.751214 0.994606 0.863316 V\n0.220655 0.299994 0.801082 S\n0.227570 0.731509 0.418433 S\n0.779345 0.700006 0.198918 S\n0.772430 0.268491 0.581567 S\n0.941661 0.642221 0.350107 N\n0.655126 0.103813 0.692127 N\n0.344874 0.896187 0.307873 N\n0.927238 0.872119 0.106501 N\n0.058339 0.357779 0.649893 N\n0.072762 0.127881 0.893499 N\n0.739872 0.731416 0.732419 Cl\n0.657781 0.193209 0.061701 Cl\n0.260128 0.268584 0.267581 Cl\n0.342219 0.806791 0.938299 Cl\n",
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"Cl"
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"volume_molar": 12.799902604615923,
"formula_full": "V2 S4 N6 Cl4",
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"spacegroup": 2
},
{
"id": "mp-1233556",
"created_at": "2022-09-04T14:47:31.188903Z",
"structure_string": "Mg1 In4 Ge4 O14\n1.0\n-5.127580 -5.129146 -0.006532\n-5.127580 -0.006532 -5.129146\n0.000000 -5.135678 -5.135678\nMg In Ge O\n1 4 4 14\ndirect\n0.123677 0.123677 0.126323 Mg\n0.500482 0.500482 0.999261 In\n0.500893 0.999211 0.499948 In\n0.999211 0.500893 0.499948 In\n0.500482 0.500482 0.499774 In\n0.988113 0.988113 0.535940 Ge\n0.988690 0.534319 0.988496 Ge\n0.534319 0.988690 0.988496 Ge\n0.988113 0.988113 0.987833 Ge\n0.375390 0.375390 0.374610 O\n0.624457 0.624457 0.625543 O\n0.322772 0.926243 0.927919 O\n0.926243 0.322772 0.323066 O\n0.926243 0.322772 0.927919 O\n0.322772 0.926243 0.323066 O\n0.925937 0.925937 0.324063 O\n0.322030 0.322030 0.927970 O\n0.676656 0.073510 0.072281 O\n0.073510 0.676656 0.677553 O\n0.073510 0.676656 0.072281 O\n0.676656 0.073510 0.677553 O\n0.073057 0.073057 0.676943 O\n0.677157 0.677157 0.072843 O\n",
"nsites": 23,
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"elements": [
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"O"
],
"chemical_system": "Ge-In-Mg-O",
"density": 6.143328494672851,
"density_atomic": 0.08525031200191523,
"volume": 269.79373400396804,
"volume_molar": 7.064068879729973,
"formula_full": "Mg1 In4 Ge4 O14",
"formula_reduced": "MgIn4(Ge2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -142.83733836,
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"updated_at": "2021-11-28T01:38:16.009000Z",
"spacegroup": 216
},
{
"id": "mp-754292",
"created_at": "2022-09-04T14:47:30.367546Z",
"structure_string": "Li12 Cr4 B4 As4 O28\n1.0\n0.223886 -0.000348 5.113875\n8.548178 6.525689 0.415832\n-8.546386 6.523398 -0.416789\nLi Cr B As O\n12 4 4 4 28\ndirect\n0.761576 0.171756 0.078301 Li\n0.761568 0.671761 0.578293 Li\n0.238461 0.828280 0.921740 Li\n0.238417 0.328286 0.421729 Li\n0.252320 0.607945 0.382425 Li\n0.252305 0.107914 0.882440 Li\n0.252319 0.367542 0.141944 Li\n0.252260 0.867547 0.641950 Li\n0.747734 0.632476 0.858123 Li\n0.747736 0.132471 0.358110 Li\n0.747632 0.392067 0.617591 Li\n0.747707 0.892134 0.117608 Li\n0.788558 0.031141 0.718882 Cr\n0.211514 0.968854 0.281163 Cr\n0.788610 0.531028 0.218872 Cr\n0.211367 0.468907 0.780958 Cr\n0.703248 0.393651 0.356362 B\n0.703299 0.893645 0.856376 B\n0.296705 0.606402 0.643621 B\n0.296691 0.106350 0.143682 B\n0.727118 0.336152 0.913819 As\n0.727119 0.836120 0.413842 As\n0.272934 0.663833 0.086137 As\n0.272890 0.163846 0.586171 As\n0.360377 0.181393 0.068606 O\n0.360371 0.681420 0.568598 O\n0.639605 0.818604 0.931457 O\n0.639557 0.318615 0.431460 O\n0.958507 0.418089 0.331945 O\n0.958610 0.918091 0.831977 O\n0.041330 0.581979 0.667960 O\n0.041269 0.081904 0.168025 O\n0.509910 0.457845 0.292108 O\n0.509888 0.957843 0.792095 O\n0.490227 0.542200 0.707899 O\n0.490164 0.042160 0.208002 O\n0.392674 0.358603 0.891638 O\n0.392639 0.858521 0.391727 O\n0.607312 0.641426 0.108250 O\n0.607260 0.141434 0.608308 O\n0.139818 0.575946 0.174137 O\n0.139761 0.075958 0.674174 O\n0.860325 0.424061 0.825828 O\n0.860235 0.924002 0.325832 O\n0.825084 0.174414 0.880129 O\n0.825070 0.674378 0.380083 O\n0.825432 0.369739 0.075519 O\n0.825504 0.869801 0.575529 O\n0.174529 0.630164 0.924403 O\n0.174513 0.130153 0.424437 O\n0.175018 0.825585 0.119909 O\n0.174925 0.325563 0.619823 O\n",
"nsites": 52,
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"elements": [
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"Cr",
"B",
"As",
"O"
],
"chemical_system": "As-B-Cr-Li-O",
"density": 3.157340568121595,
"density_atomic": 0.09136338031426888,
"volume": 569.1558239322148,
"volume_molar": 6.59141631941072,
"formula_full": "Li12 Cr4 B4 As4 O28",
"formula_reduced": "Li3CrBAsO7",
"formula_anonymous": "ABCD3E7",
"energy": -366.10014309,
"energy_per_atom": -7.040387367115385,
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"updated_at": "2021-11-28T01:38:16.444000Z",
"spacegroup": 11
},
{
"id": "mp-6090",
"created_at": "2022-09-04T14:47:30.418395Z",
"structure_string": "Na4 Cu2 C4 O12\n1.0\n8.149978 0.000000 0.000000\n0.000000 5.762996 0.000000\n0.000000 2.716022 5.692276\nNa Cu C O\n4 2 4 12\ndirect\n0.407331 0.636783 0.184803 Na\n0.907331 0.363217 0.315197 Na\n0.592669 0.363217 0.815197 Na\n0.092669 0.636783 0.684803 Na\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.731848 0.805533 0.870056 C\n0.231848 0.194467 0.629944 C\n0.268152 0.194467 0.129944 C\n0.768152 0.805533 0.370056 C\n0.831228 0.621940 0.906049 O\n0.331228 0.378060 0.593951 O\n0.924696 0.785818 0.325106 O\n0.424696 0.214182 0.174894 O\n0.075304 0.214182 0.674894 O\n0.575304 0.785818 0.825106 O\n0.723301 0.017872 0.380992 O\n0.223301 0.982128 0.119008 O\n0.276699 0.982128 0.619008 O\n0.776699 0.017872 0.880992 O\n0.668772 0.621940 0.406049 O\n0.168772 0.378060 0.093951 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "C-Cu-Na-O",
"density": 2.8513667634503315,
"density_atomic": 0.08228714165130126,
"volume": 267.3564734235984,
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"formula_full": "Na4 Cu2 C4 O12",
"formula_reduced": "Na2Cu(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -149.90017713,
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"updated_at": "2021-11-28T01:38:11.926000Z",
"spacegroup": 14
},
{
"id": "mp-1224788",
"created_at": "2022-09-04T14:47:30.526772Z",
"structure_string": "Ga1 Cu1 Se2\n1.0\n3.774416 0.000000 0.000000\n0.000000 3.774416 0.000000\n0.000000 0.000000 5.265891\nGa Cu Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
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"elements": [
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"Se"
],
"chemical_system": "Cu-Ga-Se",
"density": 6.445441455918576,
"density_atomic": 0.05331981046165173,
"volume": 75.01902136124151,
"volume_molar": 11.29437765787108,
"formula_full": "Ga1 Cu1 Se2",
"formula_reduced": "GaCuSe2",
"formula_anonymous": "ABC2",
"energy": -15.97863857,
"energy_per_atom": -3.9946596425,
"energy_above_hull": null,
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"spacegroup": 123
},
{
"id": "mp-773636",
"created_at": "2022-09-04T14:47:30.528729Z",
"structure_string": "Fe19 Si12 O48\n1.0\n7.703508 0.000000 0.000000\n1.653560 11.322689 0.000000\n3.036647 3.852252 10.361936\nFe Si O\n19 12 48\ndirect\n0.000000 0.000000 0.500000 Fe\n0.264364 0.005107 0.228512 Fe\n0.256218 0.008364 0.725393 Fe\n0.319826 0.341490 0.995145 Fe\n0.682180 0.163197 0.993910 Fe\n0.071545 0.329881 0.273769 Fe\n0.071524 0.325009 0.771061 Fe\n0.331546 0.335558 0.500231 Fe\n0.600559 0.337024 0.230210 Fe\n0.588439 0.337449 0.720009 Fe\n0.680174 0.658510 0.004855 Fe\n0.317820 0.836803 0.006090 Fe\n0.411561 0.662551 0.279991 Fe\n0.399441 0.662976 0.769790 Fe\n0.668454 0.664442 0.499769 Fe\n0.928476 0.674991 0.228939 Fe\n0.928455 0.670119 0.726231 Fe\n0.743782 0.991636 0.274607 Fe\n0.735636 0.994893 0.771488 Fe\n0.384482 0.134904 0.403477 Si\n0.337123 0.095804 0.907215 Si\n0.985513 0.237544 0.096956 Si\n0.324847 0.569160 0.097557 Si\n0.948818 0.196005 0.596783 Si\n0.276873 0.531653 0.598269 Si\n0.723127 0.468347 0.401731 Si\n0.051182 0.803995 0.403217 Si\n0.675153 0.430840 0.902443 Si\n0.014487 0.762456 0.903044 Si\n0.662877 0.904196 0.092785 Si\n0.615518 0.865096 0.596523 Si\n0.261309 0.001647 0.056059 O\n0.160254 0.193023 0.168730 O\n0.268287 0.034032 0.390444 O\n0.019361 0.044054 0.668252 O\n0.365730 0.126319 0.552559 O\n0.595505 0.139150 0.319532 O\n0.320769 0.286792 0.329764 O\n0.865121 0.126346 0.108637 O\n0.217176 0.452276 0.108368 O\n0.060263 0.299577 0.609235 O\n0.185383 0.144393 0.820284 O\n0.458914 0.998165 0.832423 O\n0.588491 0.333742 0.051613 O\n0.082455 0.319062 0.946984 O\n0.201522 0.667838 0.166975 O\n0.870177 0.327306 0.178956 O\n0.504015 0.521551 0.162275 O\n0.604983 0.366699 0.390393 O\n0.454687 0.206318 0.906407 O\n0.333389 0.379880 0.674349 O\n0.739785 0.183222 0.683196 O\n0.064329 0.527631 0.681861 O\n0.296499 0.535954 0.451614 O\n0.969552 0.206854 0.446864 O\n0.703501 0.464046 0.548386 O\n0.030448 0.793146 0.553136 O\n0.935671 0.472369 0.318139 O\n0.260215 0.816778 0.316804 O\n0.666611 0.620120 0.325651 O\n0.545313 0.793682 0.093593 O\n0.395017 0.633301 0.609607 O\n0.495985 0.478449 0.837725 O\n0.798478 0.332162 0.833025 O\n0.129823 0.672694 0.821044 O\n0.917545 0.680938 0.053016 O\n0.411509 0.666258 0.948387 O\n0.541086 0.001835 0.167577 O\n0.814617 0.855607 0.179716 O\n0.939737 0.700423 0.390765 O\n0.134879 0.873654 0.891363 O\n0.782824 0.547724 0.891632 O\n0.679231 0.713208 0.670236 O\n0.404495 0.860850 0.680468 O\n0.634270 0.873681 0.447441 O\n0.980639 0.955946 0.331748 O\n0.731713 0.965968 0.609556 O\n0.839746 0.806977 0.831270 O\n0.738691 0.998353 0.943941 O\n",
"nsites": 79,
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"elements": [
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],
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"volume": 903.8139125229717,
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"formula_full": "Fe19 Si12 O48",
"formula_reduced": "Fe19(SiO4)12",
"formula_anonymous": "A12B19C48",
"energy": -648.01237331,
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"spacegroup": 2
},
{
"id": "mp-1176015",
"created_at": "2022-09-04T14:47:30.535151Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.074208 0.000000 0.000000\n-1.602306 5.506130 0.000000\n-1.420294 -0.490306 10.184677\nLi Mn Co O\n9 2 5 16\ndirect\n0.499192 0.122666 0.865243 Li\n0.498389 0.875331 0.623640 Li\n0.502461 0.374571 0.621979 Li\n0.510474 0.128850 0.386832 Li\n0.500653 0.621767 0.383820 Li\n0.495761 0.371999 0.128789 Li\n0.497553 0.877060 0.125425 Li\n0.504266 0.629235 0.861829 Li\n0.001252 0.750240 0.746648 Li\n0.998975 0.999599 0.996200 Mn\n0.998850 0.500401 0.996348 Mn\n0.005489 0.501057 0.509412 Co\n0.994044 0.251054 0.251373 Co\n0.006026 0.000047 0.509266 Co\n0.995778 0.753465 0.257048 Co\n0.006148 0.252097 0.750266 Co\n0.772597 0.193745 0.054984 O\n0.789081 0.957820 0.825212 O\n0.791825 0.436951 0.825839 O\n0.756133 0.187805 0.566335 O\n0.768479 0.691451 0.552851 O\n0.762582 0.430686 0.307175 O\n0.766691 0.943460 0.303770 O\n0.772091 0.693872 0.052344 O\n0.229083 0.074007 0.685745 O\n0.236981 0.806694 0.430898 O\n0.221699 0.303074 0.435137 O\n0.210077 0.061632 0.177841 O\n0.205911 0.551401 0.180725 O\n0.235344 0.308448 0.950851 O\n0.231265 0.806758 0.950536 O\n0.234852 0.542758 0.685639 O\n",
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"density": 4.219162845174041,
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"volume": 284.55222561858926,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"spacegroup": 1
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{
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"created_at": "2022-09-04T14:47:30.543244Z",
"structure_string": "Y2 Ga12\n1.0\n5.982577 0.000000 0.000000\n0.000000 5.982577 0.000000\n0.000000 0.000000 7.616821\nY Ga\n2 12\ndirect\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.000000 Y\n0.000000 0.000000 0.160259 Ga\n0.000000 0.000000 0.839741 Ga\n0.500000 0.500000 0.839741 Ga\n0.500000 0.500000 0.160259 Ga\n0.683012 0.183012 0.349548 Ga\n0.816988 0.683012 0.349548 Ga\n0.183012 0.316988 0.349548 Ga\n0.683012 0.816988 0.650452 Ga\n0.316988 0.183012 0.650452 Ga\n0.316988 0.816988 0.349548 Ga\n0.183012 0.683012 0.650452 Ga\n0.816988 0.316988 0.650452 Ga\n",
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"formula_full": "Y2 Ga12",
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{
"id": "mp-1023128",
"created_at": "2022-09-04T14:47:30.559578Z",
"structure_string": "Cu1 S1\n1.0\n0.000000 2.439903 2.439903\n2.439903 0.000000 2.439903\n2.439903 2.439903 0.000000\nCu S\n1 1\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 S\n",
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{
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{
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{
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"structure_string": "K8 P4 O16\n1.0\n10.383882 0.000000 0.000000\n0.000000 5.977230 0.000000\n0.000000 1.187967 7.396408\nK P O\n8 4 16\ndirect\n0.915505 0.748235 0.827817 K\n0.415505 0.251765 0.672183 K\n0.084495 0.251765 0.172183 K\n0.584495 0.748235 0.327817 K\n0.768577 0.237006 0.526058 K\n0.268577 0.762994 0.973942 K\n0.231423 0.762994 0.473942 K\n0.731423 0.237006 0.026058 K\n0.924972 0.720942 0.280439 P\n0.075028 0.279058 0.719561 P\n0.575028 0.720942 0.780439 P\n0.424972 0.279058 0.219561 P\n0.154030 0.457878 0.795407 O\n0.345970 0.457878 0.295407 O\n0.052784 0.774940 0.181383 O\n0.538223 0.610018 0.998041 O\n0.038223 0.389982 0.501959 O\n0.552784 0.225060 0.318617 O\n0.150740 0.072889 0.680924 O\n0.349260 0.072889 0.180924 O\n0.845970 0.542122 0.204593 O\n0.650740 0.927111 0.819076 O\n0.961777 0.610018 0.498041 O\n0.461777 0.389982 0.001959 O\n0.654030 0.542122 0.704593 O\n0.947216 0.225060 0.818617 O\n0.849260 0.927111 0.319076 O\n0.447216 0.774940 0.681383 O\n",
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}