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{
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"results": [
{
"id": "mp-643770",
"created_at": "2022-09-04T14:39:59.198376Z",
"structure_string": "Rb8 Mg4 H16\n1.0\n6.397841 0.000000 0.000000\n0.000000 8.267122 0.000000\n0.000000 0.000000 11.236933\nRb Mg H\n8 4 16\ndirect\n0.250000 0.662594 0.084900 Rb\n0.250000 0.162594 0.415100 Rb\n0.750000 0.337406 0.915100 Rb\n0.750000 0.837406 0.584900 Rb\n0.250000 0.993151 0.800136 Rb\n0.250000 0.493151 0.699864 Rb\n0.750000 0.006849 0.199864 Rb\n0.750000 0.506849 0.300136 Rb\n0.250000 0.727277 0.419729 Mg\n0.250000 0.227277 0.080271 Mg\n0.750000 0.272723 0.580271 Mg\n0.750000 0.772723 0.919729 Mg\n0.012507 0.804713 0.344677 H\n0.487493 0.304713 0.155323 H\n0.512507 0.195287 0.655323 H\n0.987493 0.695287 0.844677 H\n0.987493 0.195287 0.655323 H\n0.512507 0.695287 0.844677 H\n0.487493 0.804713 0.344677 H\n0.012507 0.304713 0.155323 H\n0.250000 0.504755 0.420885 H\n0.250000 0.004755 0.079115 H\n0.750000 0.495245 0.579115 H\n0.750000 0.995245 0.920885 H\n0.250000 0.314903 0.927684 H\n0.250000 0.814903 0.572316 H\n0.750000 0.685097 0.072316 H\n0.750000 0.185097 0.427684 H\n",
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"Rb",
"Mg",
"H"
],
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"density": 2.227001821282818,
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"volume": 594.3408496773861,
"volume_molar": 12.782872343482929,
"formula_full": "Rb8 Mg4 H16",
"formula_reduced": "Rb2MgH4",
"formula_anonymous": "AB2C4",
"energy": -76.92731236,
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"total_magnetization": 7.8e-06,
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"updated_at": "2021-11-28T01:34:44.155000Z",
"spacegroup": 62
},
{
"id": "mp-1226937",
"created_at": "2022-09-04T14:39:59.245507Z",
"structure_string": "Ce3 Th3 Si4\n1.0\n5.469254 -5.481985 0.000000\n5.469254 5.481985 0.000000\n0.000000 0.000000 4.155735\nCe Th Si\n3 3 4\ndirect\n0.501364 0.997421 0.000000 Ce\n0.997421 0.501364 0.000000 Ce\n0.681097 0.681097 0.500000 Ce\n0.319715 0.319715 0.500000 Th\n0.179867 0.819527 0.500000 Th\n0.819527 0.179867 0.500000 Th\n0.113545 0.113545 0.000000 Si\n0.885148 0.885148 0.000000 Si\n0.613961 0.388355 0.000000 Si\n0.388355 0.613961 0.000000 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ce",
"Th",
"Si"
],
"chemical_system": "Ce-Si-Th",
"density": 8.18819166524849,
"density_atomic": 0.04012880457081929,
"volume": 249.19755539570102,
"volume_molar": 15.00702755640809,
"formula_full": "Ce3 Th3 Si4",
"formula_reduced": "Ce3Th3Si4",
"formula_anonymous": "A3B3C4",
"energy": -67.60156572999999,
"energy_per_atom": -6.760156572999999,
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"energy_uncorrected": -67.88556573,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.381000Z",
"spacegroup": 38
},
{
"id": "mp-1184702",
"created_at": "2022-09-04T14:39:59.382091Z",
"structure_string": "Hg6 Pd2\n1.0\n2.970288 -5.144690 0.000000\n2.970288 5.144690 0.000000\n0.000000 0.000000 5.488062\nHg Pd\n6 2\ndirect\n0.831351 0.168649 0.750000 Hg\n0.337298 0.168649 0.750000 Hg\n0.831351 0.662702 0.750000 Hg\n0.168649 0.831351 0.250000 Hg\n0.662702 0.831351 0.250000 Hg\n0.168649 0.337298 0.250000 Hg\n0.666667 0.333333 0.250000 Pd\n0.333333 0.666667 0.750000 Pd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hg",
"Pd"
],
"chemical_system": "Hg-Pd",
"density": 14.022392098626174,
"density_atomic": 0.047696137499270506,
"volume": 167.7284664847831,
"volume_molar": 12.626055432878829,
"formula_full": "Hg6 Pd2",
"formula_reduced": "Hg3Pd",
"formula_anonymous": "AB3",
"energy": -11.83625713,
"energy_per_atom": -1.47953214125,
"energy_above_hull": null,
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"energy_uncorrected": -11.83625713,
"band_gap": 0.0,
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"total_magnetization": 0.0005399,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.996000Z",
"spacegroup": 194
},
{
"id": "mp-754467",
"created_at": "2022-09-04T14:39:59.387598Z",
"structure_string": "Li1 V2 O3 F3\n1.0\n5.103579 0.000000 0.000000\n-2.422788 4.538142 0.000000\n-2.359183 -1.521027 4.496380\nLi V O F\n1 2 3 3\ndirect\n0.581990 0.808284 0.343095 Li\n0.993682 0.484324 0.526779 V\n0.003302 0.013087 0.000300 V\n0.070984 0.838582 0.751766 O\n0.894222 0.246067 0.729634 O\n0.896905 0.143269 0.237776 O\n0.143525 0.760808 0.271839 F\n0.509378 0.390724 0.245056 F\n0.494967 0.644447 0.746108 F\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.4093864523978885,
"density_atomic": 0.08642245105473033,
"volume": 104.1396059723,
"volume_molar": 6.968259620623636,
"formula_full": "Li1 V2 O3 F3",
"formula_reduced": "LiV2(OF)3",
"formula_anonymous": "AB2C3D3",
"energy": -65.17867665,
"energy_per_atom": -7.242075183333333,
"energy_above_hull": null,
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"energy_uncorrected": -58.33167664999999,
"band_gap": 0.6898,
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"updated_at": "2021-11-28T01:34:52.692000Z",
"spacegroup": 1
},
{
"id": "mp-1196636",
"created_at": "2022-09-04T14:39:59.392523Z",
"structure_string": "Ba4 Zn2 P12 O56\n1.0\n3.746669 13.295896 0.000000\n-3.746669 13.295896 0.000000\n0.000000 3.012418 13.581499\nBa Zn P O\n4 2 12 56\ndirect\n0.103901 0.467367 0.280383 Ba\n0.532633 0.896099 0.219617 Ba\n0.896099 0.532633 0.719617 Ba\n0.467367 0.103901 0.780383 Ba\n0.176219 0.823781 0.250000 Zn\n0.823781 0.176219 0.750000 Zn\n0.994734 0.364292 0.160267 P\n0.635708 0.005266 0.339733 P\n0.005266 0.635708 0.839733 P\n0.364292 0.994734 0.660267 P\n0.959074 0.829454 0.379189 P\n0.170546 0.040926 0.120811 P\n0.040926 0.170546 0.620811 P\n0.829454 0.959074 0.879189 P\n0.028925 0.305172 0.954588 P\n0.694828 0.971075 0.545412 P\n0.971075 0.694828 0.045412 P\n0.305172 0.028925 0.454588 P\n0.099429 0.135547 0.012030 O\n0.864453 0.900571 0.487970 O\n0.900571 0.864453 0.987970 O\n0.135547 0.099429 0.512030 O\n0.942863 0.423556 0.046845 O\n0.576444 0.057137 0.453155 O\n0.057137 0.576444 0.953155 O\n0.423556 0.942863 0.546845 O\n0.026444 0.217124 0.186513 O\n0.782876 0.973556 0.313487 O\n0.973556 0.782876 0.813487 O\n0.217124 0.026444 0.686513 O\n0.829726 0.527595 0.221249 O\n0.472405 0.170274 0.278751 O\n0.170274 0.472405 0.778751 O\n0.527595 0.829726 0.721249 O\n0.174827 0.263100 0.167881 O\n0.736900 0.825173 0.332119 O\n0.825173 0.736900 0.832119 O\n0.263100 0.174827 0.667881 O\n0.098799 0.633976 0.367948 O\n0.366024 0.901201 0.132052 O\n0.901201 0.366024 0.632052 O\n0.633976 0.098799 0.867948 O\n0.025079 0.881868 0.352261 O\n0.118132 0.974921 0.147739 O\n0.974921 0.118132 0.647739 O\n0.881868 0.025079 0.852261 O\n0.128595 0.576165 0.105929 O\n0.423835 0.871405 0.394071 O\n0.871405 0.423835 0.894071 O\n0.576165 0.128595 0.605929 O\n0.808600 0.773210 0.097373 O\n0.226790 0.191400 0.402627 O\n0.191400 0.226790 0.902627 O\n0.773210 0.808600 0.597373 O\n0.930523 0.534860 0.495003 O\n0.465140 0.069477 0.004997 O\n0.069477 0.465140 0.504997 O\n0.534860 0.930523 0.995003 O\n0.476777 0.465840 0.351866 O\n0.534160 0.523223 0.148134 O\n0.523223 0.534160 0.648134 O\n0.465840 0.476777 0.851866 O\n0.529583 0.594148 0.378524 O\n0.405852 0.470417 0.121476 O\n0.470417 0.405852 0.621476 O\n0.594148 0.529583 0.878524 O\n0.281277 0.631427 0.140821 O\n0.368573 0.718723 0.359179 O\n0.718723 0.368573 0.859179 O\n0.631427 0.281277 0.640821 O\n0.625382 0.378054 0.124334 O\n0.621946 0.374618 0.375666 O\n0.374618 0.621946 0.875666 O\n0.378054 0.625382 0.624334 O\n",
"nsites": 74,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"P",
"O"
],
"chemical_system": "Ba-O-P-Zn",
"density": 2.3902746958837646,
"density_atomic": 0.054687879193472115,
"volume": 1353.1334747541846,
"volume_molar": 11.011838178429196,
"formula_full": "Ba4 Zn2 P12 O56",
"formula_reduced": "Ba2Zn(P3O14)2",
"formula_anonymous": "AB2C6D28",
"energy": -480.3590963900001,
"energy_per_atom": -6.491339140405406,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:55.306000Z",
"spacegroup": 15
},
{
"id": "mp-1224884",
"created_at": "2022-09-04T14:39:59.394903Z",
"structure_string": "Fe6 Mo12 Pt2 N4\n1.0\n6.705106 0.000000 0.000000\n0.000000 6.704191 0.000000\n0.000000 0.017564 6.718585\nFe Mo Pt N\n6 12 2 4\ndirect\n0.818891 0.679286 0.567517 Fe\n0.318891 0.320714 0.432483 Fe\n0.066785 0.560688 0.329220 Fe\n0.430568 0.076352 0.196781 Fe\n0.566785 0.439312 0.670780 Fe\n0.930568 0.923648 0.803219 Fe\n0.624110 0.045913 0.543346 Mo\n0.124110 0.954087 0.456654 Mo\n0.876938 0.554090 0.952557 Mo\n0.376938 0.445910 0.047443 Mo\n0.202075 0.619987 0.695040 Mo\n0.293242 0.127679 0.794655 Mo\n0.793242 0.872321 0.205345 Mo\n0.702075 0.380013 0.304960 Mo\n0.053060 0.209670 0.131519 Mo\n0.951524 0.299579 0.622129 Mo\n0.553060 0.790330 0.868481 Mo\n0.451524 0.700421 0.377871 Mo\n0.684713 0.185421 0.933681 Pt\n0.184713 0.814579 0.066319 Pt\n0.374261 0.874316 0.626569 N\n0.874261 0.125684 0.373431 N\n0.123833 0.375850 0.876110 N\n0.623833 0.624150 0.123890 N\n",
"nsites": 24,
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],
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"formula_full": "Fe6 Mo12 Pt2 N4",
"formula_reduced": "Fe3Mo6PtN2",
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"energy": -233.00887768,
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"spacegroup": 4
},
{
"id": "mp-1391284",
"created_at": "2022-09-04T14:39:59.754748Z",
"structure_string": "Li1 Mn1 V1 P2 O8 F2\n1.0\n5.191618 0.000000 0.000000\n-0.641887 5.230456 0.000000\n-1.884251 -2.639386 6.630731\nLi Mn V P O F\n1 1 1 2 8 2\ndirect\n0.921345 0.389686 0.177115 Li\n0.506292 0.996346 0.504202 Mn\n0.999041 0.004332 0.993137 V\n0.440629 0.358328 0.759292 P\n0.555079 0.643782 0.241363 P\n0.274383 0.225128 0.911418 O\n0.360581 0.220404 0.603195 O\n0.365085 0.663543 0.664559 O\n0.241977 0.669175 0.131577 O\n0.747627 0.315063 0.891877 O\n0.643901 0.337038 0.335823 O\n0.646929 0.790727 0.391527 O\n0.719485 0.760969 0.086728 O\n0.117448 0.067960 0.245821 F\n0.879254 0.941414 0.750950 F\n",
"nsites": 15,
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"elements": [
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"V",
"P",
"O",
"F"
],
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"density_atomic": 0.08330816470374859,
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"formula_full": "Li1 Mn1 V1 P2 O8 F2",
"formula_reduced": "LiMnVP2(O4F)2",
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"energy": -66.44440912,
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{
"id": "mp-626317",
"created_at": "2022-09-04T14:39:59.187419Z",
"structure_string": "Ca2 H32 O20\n1.0\n6.060477 0.000000 0.000000\n0.156806 6.366505 0.000000\n0.049572 0.436151 11.316787\nCa H O\n2 32 20\ndirect\n0.994399 0.003734 0.514025 Ca\n0.002520 0.002592 0.998671 Ca\n0.738423 0.621198 0.388378 H\n0.985708 0.674191 0.335970 H\n0.083910 0.372788 0.317397 H\n0.300041 0.378400 0.398170 H\n0.409400 0.961068 0.387872 H\n0.378313 0.717279 0.402723 H\n0.686887 0.095824 0.298810 H\n0.622345 0.279625 0.395041 H\n0.291423 0.637651 0.889291 H\n0.074630 0.650098 0.803339 H\n0.956495 0.421736 0.914472 H\n0.710043 0.377645 0.897828 H\n0.731349 0.855893 0.801491 H\n0.621105 0.724979 0.907917 H\n0.369214 0.299821 0.891989 H\n0.426211 0.067061 0.859508 H\n0.161854 0.258488 0.716379 H\n0.279024 0.375966 0.607305 H\n0.973504 0.545369 0.625329 H\n0.728685 0.616594 0.602403 H\n0.627027 0.265424 0.614973 H\n0.546197 0.033031 0.631038 H\n0.280479 0.836720 0.718873 H\n0.382782 0.729654 0.605080 H\n0.701650 0.412190 0.103667 H\n0.841269 0.280020 0.202832 H\n0.017429 0.575972 0.124735 H\n0.267361 0.625775 0.103642 H\n0.262619 0.121799 0.206445 H\n0.368909 0.261698 0.098180 H\n0.741408 0.832665 0.216488 H\n0.556076 0.967121 0.139229 H\n0.509552 0.498813 0.434901 O\n0.485666 0.504535 0.936008 O\n0.499916 0.502467 0.567106 O\n0.476413 0.470184 0.067091 O\n0.839705 0.731826 0.353234 O\n0.170704 0.286682 0.373567 O\n0.294094 0.855884 0.387026 O\n0.696125 0.136942 0.381512 O\n0.168839 0.735886 0.850957 O\n0.862828 0.315593 0.882339 O\n0.689925 0.865013 0.884888 O\n0.299207 0.164562 0.865817 O\n0.134063 0.309984 0.634160 O\n0.878129 0.675641 0.622443 O\n0.682152 0.117879 0.633129 O\n0.321312 0.868344 0.634897 O\n0.864155 0.364327 0.130524 O\n0.118653 0.697191 0.117298 O\n0.303954 0.114584 0.123011 O\n0.716963 0.947014 0.154967 O\n",
"nsites": 54,
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],
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"formula_full": "Ca2 H32 O20",
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"spacegroup": 1
},
{
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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.903897 0.000000 0.000000\n0.184190 9.818413 0.000000\n0.135737 1.803323 9.976956\nLi Mn Co O\n9 2 5 16\ndirect\n0.001391 0.251925 0.877068 Li\n0.503130 0.750427 0.876224 Li\n0.496870 0.249573 0.123776 Li\n0.998609 0.748075 0.122932 Li\n0.003264 0.241577 0.386422 Li\n0.505846 0.755314 0.380174 Li\n0.494154 0.244686 0.619826 Li\n0.996736 0.758423 0.613578 Li\n0.500000 0.000000 0.500000 Li\n0.000620 0.002262 0.744999 Mn\n0.999380 0.997738 0.255001 Mn\n0.501446 0.500871 0.750062 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.498554 0.499129 0.249938 Co\n0.000000 0.500000 0.500000 Co\n0.496099 0.106116 0.818796 O\n0.019181 0.615934 0.813885 O\n0.992651 0.105731 0.062053 O\n0.507269 0.617567 0.061575 O\n0.494855 0.111625 0.301350 O\n0.017090 0.613453 0.310711 O\n0.999140 0.116505 0.582651 O\n0.513903 0.616834 0.561503 O\n0.492731 0.382433 0.938425 O\n0.007349 0.894269 0.937947 O\n0.980819 0.384066 0.186115 O\n0.503901 0.893884 0.181204 O\n0.486097 0.383166 0.438497 O\n0.000860 0.883495 0.417349 O\n0.982910 0.386547 0.689289 O\n0.505145 0.888375 0.698650 O\n",
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}