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{
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"results": [
{
"id": "mp-24597",
"created_at": "2022-09-04T14:47:02.853418Z",
"structure_string": "Cr2 Cd1 H14 N4 O8\n1.0\n6.227838 0.000000 0.000000\n-3.007031 6.360974 0.000000\n-0.450440 -2.875564 7.321866\nCr Cd H N O\n2 1 14 4 8\ndirect\n0.324041 0.669809 0.777630 Cr\n0.675959 0.330191 0.222370 Cr\n0.000000 0.000000 0.000000 Cd\n0.771992 0.887846 0.651266 H\n0.228008 0.112154 0.348734 H\n0.025391 0.128008 0.689796 H\n0.974609 0.871992 0.310204 H\n0.034274 0.885480 0.640268 H\n0.965726 0.114520 0.359732 H\n0.411807 0.808640 0.237355 H\n0.588193 0.191360 0.762645 H\n0.349969 0.712314 0.409501 H\n0.650031 0.287686 0.590499 H\n0.153573 0.559567 0.200206 H\n0.846427 0.440433 0.799794 H\n0.423301 0.567007 0.223085 H\n0.576699 0.432993 0.776915 H\n0.954448 0.976730 0.710035 N\n0.045552 0.023270 0.289965 N\n0.335711 0.663994 0.268039 N\n0.664289 0.336006 0.731961 N\n0.575630 0.713460 0.907394 O\n0.424370 0.286540 0.092606 O\n0.129868 0.709957 0.906705 O\n0.870132 0.290043 0.093295 O\n0.400257 0.841417 0.658899 O\n0.599743 0.158583 0.341101 O\n0.188903 0.405181 0.635730 O\n0.811097 0.594819 0.364270 O\n",
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"elements": [
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"Cd",
"H",
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],
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"density": 2.3731709478551424,
"density_atomic": 0.09998049761267969,
"volume": 290.05656795533065,
"volume_molar": 6.023315450308643,
"formula_full": "Cr2 Cd1 H14 N4 O8",
"formula_reduced": "Cr2CdH14(NO2)4",
"formula_anonymous": "AB2C4D8E14",
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"is_magnetic": false,
"total_magnetization": 7.36e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.233000Z",
"spacegroup": 2
},
{
"id": "mp-1344566",
"created_at": "2022-09-04T14:46:18.597088Z",
"structure_string": "Mg4 V4 P8 O28\n1.0\n6.566310 -0.035103 0.618347\n1.176242 5.815823 9.423339\n-0.482238 -5.791657 3.977397\nMg V P O\n4 4 8 28\ndirect\n0.845802 0.217561 0.917606 Mg\n0.845769 0.717552 0.417570 Mg\n0.154233 0.782449 0.082429 Mg\n0.154198 0.282440 0.582392 Mg\n0.668727 0.940784 0.829954 V\n0.331272 0.559216 0.670047 V\n0.668921 0.440733 0.330003 V\n0.331078 0.059264 0.169995 V\n0.160411 0.493620 0.263944 P\n0.160459 0.993630 0.763988 P\n0.839540 0.506371 0.736011 P\n0.839589 0.006380 0.236055 P\n0.622123 0.666325 0.025000 P\n0.622151 0.166305 0.525017 P\n0.377849 0.333695 0.974983 P\n0.377877 0.833675 0.475003 P\n0.757942 0.542080 0.942631 O\n0.757989 0.042064 0.442682 O\n0.242013 0.457936 0.057317 O\n0.242059 0.957921 0.557370 O\n0.011035 0.411108 0.337273 O\n0.011096 0.911128 0.837363 O\n0.988900 0.588873 0.662634 O\n0.988964 0.088892 0.162725 O\n0.601343 0.325365 0.050980 O\n0.601383 0.825345 0.551003 O\n0.398618 0.674655 0.948999 O\n0.398658 0.174635 0.449019 O\n0.355696 0.365204 0.759471 O\n0.355723 0.865239 0.259501 O\n0.644277 0.634760 0.240501 O\n0.644304 0.134795 0.740528 O\n0.934237 0.370314 0.765174 O\n0.934245 0.870317 0.265188 O\n0.065757 0.629683 0.234811 O\n0.065764 0.129687 0.734826 O\n0.651204 0.529761 0.601045 O\n0.651282 0.029825 0.101077 O\n0.348717 0.470175 0.398923 O\n0.348793 0.970237 0.898956 O\n0.269211 0.231358 0.037123 O\n0.269247 0.731322 0.537104 O\n0.730752 0.768679 0.962899 O\n0.730791 0.268641 0.462879 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"V",
"P",
"O"
],
"chemical_system": "Mg-O-P-V",
"density": 3.257516380567074,
"density_atomic": 0.08659641092092081,
"volume": 508.1041989162861,
"volume_molar": 6.954261378683897,
"formula_full": "Mg4 V4 P8 O28",
"formula_reduced": "MgVP2O7",
"formula_anonymous": "ABC2D7",
"energy": -345.78890082,
"energy_per_atom": -7.858838655,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -319.75290082,
"band_gap": 2.8212,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.515000Z",
"spacegroup": 2
},
{
"id": "mp-758403",
"created_at": "2022-09-04T14:48:31.017140Z",
"structure_string": "Li2 P6 W4 O26\n1.0\n8.765218 0.000000 0.000000\n0.000000 6.887937 0.000000\n0.000000 0.686447 8.919427\nLi P W O\n2 6 4 26\ndirect\n0.142840 0.500000 0.750000 Li\n0.857160 0.500000 0.250000 Li\n0.041244 0.000000 0.750000 P\n0.958756 0.000000 0.250000 P\n0.568207 0.162450 0.838225 P\n0.431793 0.162450 0.338225 P\n0.568207 0.837550 0.661775 P\n0.431793 0.837550 0.161775 P\n0.761896 0.233581 0.518297 W\n0.238104 0.233581 0.018297 W\n0.761896 0.766419 0.981703 W\n0.238104 0.766419 0.481703 W\n0.478580 0.000000 0.750000 O\n0.671938 0.052440 0.953340 O\n0.142839 0.150459 0.822409 O\n0.521420 0.000000 0.250000 O\n0.328062 0.052440 0.453340 O\n0.944873 0.118653 0.631907 O\n0.446926 0.285115 0.907947 O\n0.857161 0.150459 0.322409 O\n0.661447 0.283591 0.719562 O\n0.055127 0.118653 0.131907 O\n0.553074 0.285115 0.407947 O\n0.338553 0.283591 0.219562 O\n0.819277 0.476741 0.467492 O\n0.819277 0.523259 0.032508 O\n0.180723 0.476741 0.967492 O\n0.180723 0.523259 0.532508 O\n0.661447 0.716409 0.780438 O\n0.446926 0.714885 0.592053 O\n0.944873 0.881347 0.868093 O\n0.338553 0.716409 0.280438 O\n0.142839 0.849541 0.677591 O\n0.553074 0.714885 0.092053 O\n0.055127 0.881347 0.368093 O\n0.671938 0.947560 0.546660 O\n0.857161 0.849541 0.177591 O\n0.328062 0.947560 0.046660 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 4.166177548807899,
"density_atomic": 0.07056587857694092,
"volume": 538.5038883710207,
"volume_molar": 8.534068988362142,
"formula_full": "Li2 P6 W4 O26",
"formula_reduced": "LiP3W2O13",
"formula_anonymous": "AB2C3D13",
"energy": -310.33382778000004,
"energy_per_atom": -8.166679678421053,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -274.71982778,
"band_gap": 2.8212,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0001484,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.964000Z",
"spacegroup": 13
},
{
"id": "mp-998603",
"created_at": "2022-09-04T14:42:17.775726Z",
"structure_string": "Rb2 Pb2 Br6\n1.0\n2.258004 -7.534092 0.000000\n2.258004 7.534092 0.000000\n0.000000 0.000000 11.342923\nRb Pb Br\n2 2 6\ndirect\n0.745659 0.254341 0.750000 Rb\n0.254341 0.745659 0.250000 Rb\n0.000000 0.000000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.633206 0.366794 0.444759 Br\n0.366794 0.633206 0.944759 Br\n0.633206 0.366794 0.055241 Br\n0.366794 0.633206 0.555241 Br\n0.071701 0.928299 0.750000 Br\n0.928299 0.071701 0.250000 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Pb",
"Br"
],
"chemical_system": "Br-Pb-Rb",
"density": 4.581313970196658,
"density_atomic": 0.02591131143951461,
"volume": 385.93183611502013,
"volume_molar": 23.24135840849903,
"formula_full": "Rb2 Pb2 Br6",
"formula_reduced": "RbPbBr3",
"formula_anonymous": "ABC3",
"energy": -35.33220957,
"energy_per_atom": -3.533220957,
"energy_above_hull": null,
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"energy_uncorrected": -32.12820957,
"band_gap": 2.8211,
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"updated_at": "2021-11-28T01:35:46.872000Z",
"spacegroup": 63
},
{
"id": "mp-757804",
"created_at": "2022-09-04T14:42:20.451634Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n0.000006 -0.000092 5.053912\n10.221782 0.000048 0.000013\n0.000032 6.836583 -0.000121\nLi Co P O\n4 4 4 16\ndirect\n0.244499 0.149534 0.501753 Li\n0.744501 0.350468 0.001755 Li\n0.244456 0.649469 0.998282 Li\n0.744456 0.850530 0.498282 Li\n0.246050 0.660431 0.495365 Co\n0.746052 0.839569 0.995365 Co\n0.246072 0.160471 0.004631 Co\n0.746065 0.339531 0.504631 Co\n0.750170 0.097041 0.756586 P\n0.250164 0.402961 0.256583 P\n0.750118 0.596921 0.743412 P\n0.250119 0.903076 0.243409 P\n0.190573 0.052322 0.243167 O\n0.690573 0.447676 0.743163 O\n0.190696 0.552279 0.256851 O\n0.690705 0.947724 0.756849 O\n0.053841 0.123108 0.756969 O\n0.553838 0.376897 0.256962 O\n0.053846 0.622970 0.743002 O\n0.553846 0.877022 0.242999 O\n0.629746 0.157159 0.567494 O\n0.129750 0.342842 0.067489 O\n0.629790 0.657136 0.932516 O\n0.129793 0.842866 0.432518 O\n0.630939 0.164278 0.940990 O\n0.130935 0.335721 0.440989 O\n0.630901 0.664235 0.558997 O\n0.130907 0.835765 0.058991 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.0249958073707726,
"density_atomic": 0.07928018421848244,
"volume": 353.1777868078214,
"volume_molar": 7.596022662364185,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -204.15974089,
"energy_per_atom": -7.2914193175,
"energy_above_hull": null,
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"energy_uncorrected": -186.61574089,
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"total_magnetization": 2.77e-05,
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"updated_at": "2021-11-28T01:35:38.092000Z",
"spacegroup": 33
},
{
"id": "mp-28137",
"created_at": "2022-09-04T14:42:25.864479Z",
"structure_string": "Co4 Cl8 O32\n1.0\n4.798849 0.080970 6.758245\n-7.249546 4.170569 1.529591\n-4.171587 -8.357067 3.066359\nCo Cl O\n4 8 32\ndirect\n0.999588 0.499879 0.749906 Co\n0.000253 0.999959 0.500106 Co\n0.000337 0.500074 0.250099 Co\n0.999802 0.000076 0.999899 Co\n0.225750 0.241740 0.750394 Cl\n0.226389 0.242046 0.249476 Cl\n0.225698 0.742150 0.499821 Cl\n0.226081 0.741554 0.000024 Cl\n0.774063 0.757802 0.750385 Cl\n0.773799 0.758411 0.249738 Cl\n0.774393 0.258043 0.499753 Cl\n0.773829 0.258259 0.000409 Cl\n0.407679 0.302583 0.751106 O\n0.408481 0.302928 0.249264 O\n0.407782 0.803089 0.499698 O\n0.408106 0.801719 0.000470 O\n0.592015 0.696263 0.750523 O\n0.591818 0.698203 0.249078 O\n0.592392 0.197372 0.499319 O\n0.591729 0.197849 0.000497 O\n0.158857 0.084467 0.829487 O\n0.159804 0.084461 0.328315 O\n0.159080 0.584592 0.578624 O\n0.158954 0.584310 0.079215 O\n0.840659 0.791180 0.891041 O\n0.839729 0.792382 0.390556 O\n0.840664 0.291918 0.640537 O\n0.840456 0.291581 0.141091 O\n0.841299 0.634099 0.688352 O\n0.840485 0.633750 0.188800 O\n0.841196 0.133568 0.438584 O\n0.840196 0.133761 0.938515 O\n0.840334 0.915482 0.671614 O\n0.840996 0.915609 0.170580 O\n0.841219 0.415352 0.420625 O\n0.840781 0.415745 0.921555 O\n0.159845 0.207749 0.609582 O\n0.159728 0.208647 0.108819 O\n0.158926 0.708836 0.359141 O\n0.159918 0.707660 0.859248 O\n0.158514 0.366017 0.811303 O\n0.159758 0.366169 0.311507 O\n0.158990 0.866362 0.561747 O\n0.159628 0.866304 0.061199 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "Cl-Co-O",
"density": 2.6305908536089886,
"density_atomic": 0.06758589073682009,
"volume": 651.023453568679,
"volume_molar": 8.910351989663429,
"formula_full": "Co4 Cl8 O32",
"formula_reduced": "Co(ClO4)2",
"formula_anonymous": "AB2C8",
"energy": -226.30885097,
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"updated_at": "2021-11-28T01:35:46.977000Z",
"spacegroup": 148
},
{
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