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{
"id": "mp-1039607",
"created_at": "2022-09-04T14:45:22.085763Z",
"structure_string": "Rb1 Mg30 Ga1 O32\n1.0\n8.612535 0.000000 0.000000\n0.000000 8.612535 0.000000\n0.000000 0.000000 8.624189\nRb Mg Ga O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250108 0.250108 0.000000 Mg\n0.250108 0.749892 0.000000 Mg\n0.749892 0.250108 0.000000 Mg\n0.749892 0.749892 0.000000 Mg\n0.248811 0.248811 0.500000 Mg\n0.248811 0.751189 0.500000 Mg\n0.751189 0.248811 0.500000 Mg\n0.751189 0.751189 0.500000 Mg\n0.000000 0.251466 0.252949 Mg\n0.000000 0.748534 0.252949 Mg\n0.500000 0.247710 0.251513 Mg\n0.500000 0.752290 0.251513 Mg\n0.000000 0.251466 0.747051 Mg\n0.000000 0.748534 0.747051 Mg\n0.500000 0.247710 0.748487 Mg\n0.500000 0.752290 0.748487 Mg\n0.251466 0.000000 0.252949 Mg\n0.247710 0.500000 0.251513 Mg\n0.748534 0.000000 0.252949 Mg\n0.752290 0.500000 0.251513 Mg\n0.251466 0.000000 0.747051 Mg\n0.247710 0.500000 0.748487 Mg\n0.748534 0.000000 0.747051 Mg\n0.752290 0.500000 0.748487 Mg\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.278725 O\n0.000000 0.500000 0.253709 O\n0.500000 0.000000 0.253709 O\n0.500000 0.500000 0.243674 O\n0.000000 0.000000 0.721275 O\n0.000000 0.500000 0.746291 O\n0.500000 0.000000 0.746291 O\n0.500000 0.500000 0.756326 O\n0.250319 0.250319 0.248871 O\n0.250319 0.749681 0.248871 O\n0.749681 0.250319 0.248871 O\n0.749681 0.749681 0.248871 O\n0.250319 0.250319 0.751129 O\n0.250319 0.749681 0.751129 O\n0.749681 0.250319 0.751129 O\n0.749681 0.749681 0.751129 O\n0.000000 0.279850 0.000000 O\n0.000000 0.720150 0.000000 O\n0.500000 0.263641 0.000000 O\n0.500000 0.736359 0.000000 O\n0.000000 0.255952 0.500000 O\n0.000000 0.744048 0.500000 O\n0.500000 0.253197 0.500000 O\n0.500000 0.746803 0.500000 O\n0.279850 0.000000 0.000000 O\n0.263641 0.500000 0.000000 O\n0.720150 0.000000 0.000000 O\n0.736359 0.500000 0.000000 O\n0.255952 0.000000 0.500000 O\n0.253197 0.500000 0.500000 O\n0.744048 0.000000 0.500000 O\n0.746803 0.500000 0.500000 O\n",
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"updated_at": "2021-11-28T01:37:08.687000Z",
"spacegroup": 123
},
{
"id": "mp-1247548",
"created_at": "2022-09-04T14:45:21.991412Z",
"structure_string": "Zr7 Te8 N4\n1.0\n7.873223 0.252656 -0.326120\n9.410673 8.536562 -0.146518\n4.800451 -6.196760 7.092952\nZr Te N\n7 8 4\ndirect\n0.059700 0.043562 0.984979 Zr\n0.018302 0.585499 0.712779 Zr\n0.465862 0.799278 0.156519 Zr\n0.417345 0.522684 0.200950 Zr\n0.757689 0.513411 0.338512 Zr\n0.216275 0.246190 0.895547 Zr\n0.852293 0.323465 0.743619 Zr\n0.139164 0.788921 0.094327 Te\n0.655398 0.613821 0.651569 Te\n0.525738 0.128773 0.045305 Te\n0.865491 0.252386 0.444579 Te\n0.440121 0.181294 0.563422 Te\n0.006914 0.783210 0.592847 Te\n0.251881 0.462203 0.898769 Te\n0.581766 0.820686 0.404692 Te\n0.607597 0.312101 0.229447 N\n0.505653 0.845355 0.967403 N\n0.948999 0.236910 0.905506 N\n0.691310 0.536652 0.165429 N\n",
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"elements": [
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"density": 5.874239158768884,
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"volume": 484.910471476186,
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"formula_full": "Zr7 Te8 N4",
"formula_reduced": "Zr7(Te2N)4",
"formula_anonymous": "A4B7C8",
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{
"id": "mp-1181274",
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"structure_string": "K4 Al4 Si6 O24\n1.0\n6.757392 0.000000 0.000000\n3.364346 9.480119 0.000000\n3.370389 0.013117 9.604560\nK Al Si O\n4 4 6 24\ndirect\n0.888091 0.968329 0.536042 K\n0.396295 0.031903 0.463115 K\n0.603009 0.534023 0.034170 K\n0.171738 0.467768 0.965722 K\n0.335267 0.915191 0.178488 Al\n0.427704 0.086244 0.823138 Al\n0.999864 0.586505 0.679027 Al\n0.261867 0.415555 0.323303 Al\n0.741082 0.500521 0.501102 Si\n0.989832 0.002073 0.001667 Si\n0.756980 0.821191 0.910620 Si\n0.487601 0.181362 0.090943 Si\n0.327212 0.680732 0.410724 Si\n0.417371 0.320549 0.591049 Si\n0.791831 0.558984 0.626306 O\n0.974732 0.442199 0.376107 O\n0.099701 0.942536 0.126615 O\n0.165692 0.060528 0.876997 O\n0.293175 0.840819 0.346748 O\n0.477497 0.160535 0.654787 O\n0.883516 0.661132 0.847113 O\n0.386307 0.341466 0.154963 O\n0.568003 0.807593 0.056170 O\n0.434181 0.194128 0.944548 O\n0.124166 0.694333 0.555364 O\n0.375908 0.307328 0.444521 O\n0.376745 0.074565 0.200005 O\n0.649097 0.926499 0.800732 O\n0.200029 0.426743 0.700033 O\n0.326382 0.574621 0.300706 O\n0.634745 0.373201 0.562587 O\n0.567203 0.627770 0.440727 O\n0.756564 0.129503 0.063690 O\n0.942292 0.875869 0.940441 O\n0.854782 0.839574 0.288915 O\n0.980499 0.166477 0.711462 O\n0.446632 0.653428 0.787095 O\n0.889085 0.332741 0.207862 O\n",
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"elements": [
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"O"
],
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"density": 2.204469003460086,
"density_atomic": 0.06176084374404525,
"volume": 615.2765683947415,
"volume_molar": 9.750742371586579,
"formula_full": "K4 Al4 Si6 O24",
"formula_reduced": "K2Al2(SiO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -271.01962467,
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"spacegroup": 1
},
{
"id": "mp-550206",
"created_at": "2022-09-04T14:45:22.001482Z",
"structure_string": "Co2 O4\n1.0\n-1.365082 -2.443426 -0.347239\n2.727485 -0.058852 -9.852352\n4.280482 -2.442348 0.345549\nCo O\n2 4\ndirect\n0.997173 0.993274 0.003171 Co\n0.497174 0.993274 0.503169 Co\n0.999371 0.086709 0.638465 O\n0.499396 0.086653 0.138575 O\n0.994954 0.900017 0.367865 O\n0.494931 0.900073 0.867755 O\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Co-O",
"density": 2.1501727086303326,
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"volume": 140.45023406288226,
"volume_molar": 14.09685132169373,
"formula_full": "Co2 O4",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
"energy": -40.45277695,
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{
"id": "mp-981397",
"created_at": "2022-09-04T14:45:22.014953Z",
"structure_string": "Yb1 Pr1 Mg2\n1.0\n0.000000 3.929430 3.929430\n3.929430 0.000000 3.929430\n3.929430 3.929430 0.000000\nYb Pr Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Pr\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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"elements": [
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"density_atomic": 0.032964107827345754,
"volume": 121.3441001027716,
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"formula_full": "Yb1 Pr1 Mg2",
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"spacegroup": 225
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{
"id": "mp-1207304",
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"structure_string": "Lu2 Cu1 As3\n1.0\n11.173622 0.000000 0.000000\n0.000000 11.173622 0.000000\n0.000000 0.000000 39.489367\nLu Cu As\n2 1 3\ndirect\n0.500000 0.500000 0.245219 Lu\n0.500000 0.500000 0.754781 Lu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.694200 As\n0.500000 0.500000 0.305800 As\n0.500000 0.500000 -0.000000 As\n",
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"volume": 4930.240701428426,
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"formula_full": "Lu2 Cu1 As3",
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{
"id": "mp-1097521",
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"structure_string": "Ca2 Tl1 Ga1\n1.0\n-6.054758 7.338699 10.157767\n6.054758 -7.338699 10.157767\n6.054758 7.338699 -10.157767\nCa Tl Ga\n2 1 1\ndirect\n0.000000 0.241451 0.241451 Ca\n0.000000 0.758549 0.758549 Ca\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n",
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{
"id": "mp-1039849",
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"structure_string": "Na1 Mg30 B1 O31\n1.0\n8.433204 0.000000 0.000000\n0.000000 8.555455 0.000000\n0.000000 0.000000 8.666782\nNa Mg B O\n1 30 1 31\ndirect\n0.000000 0.990933 0.000000 Na\n0.000000 0.999896 0.500000 Mg\n0.500000 0.997414 0.500000 Mg\n0.000000 0.500747 0.000000 Mg\n0.500000 0.494502 0.000000 Mg\n0.000000 0.499852 0.500000 Mg\n0.500000 0.501489 0.500000 Mg\n0.256335 0.999797 0.256606 Mg\n0.743665 0.999797 0.256606 Mg\n0.256335 0.999797 0.743394 Mg\n0.743665 0.999797 0.743394 Mg\n0.249906 0.499583 0.249718 Mg\n0.750094 0.499583 0.249718 Mg\n0.249906 0.499583 0.750282 Mg\n0.750094 0.499583 0.750282 Mg\n0.265417 0.746189 0.000000 Mg\n0.734583 0.746189 0.000000 Mg\n0.251230 0.749291 0.500000 Mg\n0.748770 0.749291 0.500000 Mg\n0.244475 0.252372 0.000000 Mg\n0.755525 0.252372 0.000000 Mg\n0.247845 0.250123 0.500000 Mg\n0.752155 0.250123 0.500000 Mg\n0.000000 0.752465 0.252312 Mg\n0.500000 0.753839 0.244251 Mg\n0.000000 0.752465 0.747688 Mg\n0.500000 0.753839 0.755749 Mg\n0.000000 0.246685 0.249154 Mg\n0.500000 0.247940 0.261787 Mg\n0.000000 0.246685 0.750846 Mg\n0.500000 0.247940 0.738213 Mg\n0.500000 0.062893 0.000000 B\n0.500000 0.724389 0.000000 O\n0.000000 0.747624 0.500000 O\n0.500000 0.746050 0.500000 O\n0.000000 0.254529 0.000000 O\n0.500000 0.234486 0.000000 O\n0.000000 0.252107 0.500000 O\n0.500000 0.253947 0.500000 O\n0.251632 0.751712 0.248028 O\n0.748368 0.751712 0.248028 O\n0.251632 0.751712 0.751972 O\n0.748368 0.751712 0.751972 O\n0.250209 0.247656 0.247472 O\n0.749791 0.247656 0.247472 O\n0.250209 0.247656 0.752528 O\n0.749791 0.247656 0.752528 O\n0.337555 0.008102 0.000000 O\n0.662445 0.008102 0.000000 O\n0.248553 0.999932 0.500000 O\n0.751447 0.999932 0.500000 O\n0.251466 0.493639 0.000000 O\n0.748534 0.493639 0.000000 O\n0.249814 0.499570 0.500000 O\n0.750186 0.499570 0.500000 O\n0.000000 0.000056 0.258497 O\n0.500000 0.003378 0.268948 O\n0.000000 0.000056 0.741503 O\n0.500000 0.003378 0.731052 O\n0.000000 0.499935 0.250631 O\n0.500000 0.493555 0.249545 O\n0.000000 0.499935 0.749369 O\n0.500000 0.493555 0.750455 O\n",
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"volume": 625.3074314625984,
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"formula_full": "Na1 Mg30 B1 O31",
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{
"id": "mp-1102212",
"created_at": "2022-09-04T14:45:22.055655Z",
"structure_string": "Sm4 Al4 Pd4\n1.0\n4.531978 0.000000 0.000000\n0.000000 7.010249 0.000000\n0.000000 0.000000 7.907018\nSm Al Pd\n4 4 4\ndirect\n0.250000 0.038060 0.321413 Sm\n0.250000 0.538060 0.178587 Sm\n0.750000 0.961940 0.678587 Sm\n0.750000 0.461940 0.821413 Sm\n0.250000 0.142900 0.938003 Al\n0.250000 0.642900 0.561997 Al\n0.750000 0.857100 0.061997 Al\n0.750000 0.357100 0.438003 Al\n0.250000 0.277229 0.617896 Pd\n0.250000 0.777229 0.882104 Pd\n0.750000 0.722771 0.382104 Pd\n0.750000 0.222771 0.117896 Pd\n",
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{
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"structure_string": "Na2 H2 Se2 O8\n1.0\n5.186488 0.000000 0.000000\n-0.723114 -5.731308 0.000000\n-1.884516 0.147062 -6.415039\nNa H Se O\n2 2 2 8\ndirect\n0.030219 0.252634 0.158948 Na\n0.967751 0.751559 0.847991 Na\n0.469218 0.038209 0.513748 H\n0.968668 0.513135 0.479830 H\n0.373332 0.296873 0.747374 Se\n0.637124 0.726448 0.274871 Se\n0.700551 0.370659 0.850811 O\n0.321599 0.618601 0.162308 O\n0.230955 0.122675 0.894063 O\n0.786271 0.875942 0.117591 O\n0.217021 0.531140 0.668326 O\n0.803715 0.477416 0.349491 O\n0.322578 0.145766 0.507731 O\n0.682000 0.872942 0.498919 O\n",
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"nelements": 4,
"elements": [
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"H",
"Se",
"O"
],
"chemical_system": "H-Na-O-Se",
"density": 2.907722125645063,
"density_atomic": 0.0734178410331331,
"volume": 190.68934475588665,
"volume_molar": 8.202557682515124,
"formula_full": "Na2 H2 Se2 O8",
"formula_reduced": "NaHSeO4",
"formula_anonymous": "ABCD4",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -70.93258395,
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"updated_at": "2021-11-28T01:37:03.816000Z",
"spacegroup": 1
},
{
"id": "mp-1187820",
"created_at": "2022-09-04T14:45:22.076873Z",
"structure_string": "Yb1 Ag2 Sn1\n1.0\n0.000000 3.499846 3.499846\n3.499846 0.000000 3.499846\n3.499846 3.499846 0.000000\nYb Ag Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.500000 0.500000 0.500000 Sn\n",
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],
"chemical_system": "Ag-Sn-Yb",
"density": 9.828714160802317,
"density_atomic": 0.046653388296996015,
"volume": 85.73868149802868,
"volume_molar": 12.90826021394841,
"formula_full": "Yb1 Ag2 Sn1",
"formula_reduced": "YbAg2Sn",
"formula_anonymous": "ABC2",
"energy": -12.90030162,
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"energy_above_hull": null,
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"energy_uncorrected": -12.90030162,
"band_gap": 0.0,
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"total_magnetization": 9.5e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.178000Z",
"spacegroup": 225
},
{
"id": "mp-558543",
"created_at": "2022-09-04T14:45:21.411160Z",
"structure_string": "Ca4 C8 O16\n1.0\n7.486570 0.000000 0.000000\n0.000000 6.236674 0.000000\n0.000000 0.148897 9.666904\nCa C O\n4 8 16\ndirect\n0.500000 0.404829 0.180818 Ca\n0.500000 0.595171 0.819182 Ca\n0.000000 0.586287 0.679544 Ca\n0.000000 0.413713 0.320456 Ca\n0.895361 0.500000 0.000000 C\n0.395490 0.500000 0.500000 C\n0.500000 0.931115 0.068420 C\n0.104639 0.500000 0.000000 C\n0.604510 0.500000 0.500000 C\n0.000000 0.064736 0.568697 C\n0.500000 0.068885 0.931580 C\n0.000000 0.935264 0.431303 C\n0.180401 0.548156 0.886477 O\n0.180401 0.451844 0.113523 O\n0.819599 0.451844 0.113523 O\n0.680235 0.548410 0.612545 O\n0.500000 0.728572 0.052114 O\n0.319765 0.548410 0.612545 O\n0.500000 0.026691 0.181904 O\n0.000000 0.037417 0.318292 O\n0.319765 0.451590 0.387455 O\n0.680235 0.451590 0.387455 O\n0.000000 0.962583 0.681708 O\n0.500000 0.973309 0.818096 O\n0.500000 0.271428 0.947886 O\n0.000000 0.731833 0.446664 O\n0.000000 0.268167 0.553336 O\n0.819599 0.548156 0.886477 O\n",
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"nelements": 3,
"elements": [
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"C",
"O"
],
"chemical_system": "C-Ca-O",
"density": 1.8850579633156492,
"density_atomic": 0.06203470088946779,
"volume": 451.3602805934351,
"volume_molar": 9.707696940024153,
"formula_full": "Ca4 C8 O16",
"formula_reduced": "Ca(CO2)2",
"formula_anonymous": "AB2C4",
"energy": -224.12226166,
"energy_per_atom": -8.004366487857142,
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"band_gap": 3.1204,
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"updated_at": "2021-11-28T01:37:02.124000Z",
"spacegroup": 10
}
]
}