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{
"id": "mp-695477",
"created_at": "2022-09-04T14:45:18.361494Z",
"structure_string": "Ca12 La8 Ti10 Cr10 O60\n1.0\n5.526776 0.009978 0.000331\n0.009824 5.551980 0.003156\n0.002249 0.022194 38.443013\nCa La Ti Cr O\n12 8 10 10 60\ndirect\n0.488036 0.467686 0.348122 Ca\n0.488244 0.467180 0.151875 Ca\n0.487602 0.466029 0.551127 Ca\n0.487546 0.467415 0.948917 Ca\n0.511318 0.532280 0.250031 Ca\n0.509009 0.536320 0.648249 Ca\n0.509544 0.534291 0.851632 Ca\n0.989363 0.026685 0.050370 Ca\n0.989535 0.028523 0.250031 Ca\n0.988935 0.026741 0.449587 Ca\n0.991867 0.026754 0.649338 Ca\n0.990342 0.026940 0.850557 Ca\n0.005693 0.980478 0.150835 La\n0.006282 0.980549 0.349116 La\n0.006337 0.980106 0.550150 La\n0.005877 0.980321 0.750124 La\n0.007042 0.979950 0.949873 La\n0.491712 0.475907 0.750126 La\n0.506160 0.525371 0.050565 La\n0.506621 0.525177 0.449394 La\n0.000401 0.499388 0.000027 Ti\n0.998043 0.500611 0.201735 Ti\n0.996822 0.499885 0.600478 Ti\n0.995483 0.500168 0.802540 Ti\n0.000292 0.499533 0.101123 Ti\n0.997920 0.500639 0.298379 Ti\n0.000177 0.499363 0.398818 Ti\n0.000481 0.499422 0.499853 Ti\n0.995437 0.500109 0.697562 Ti\n0.996897 0.499919 0.899455 Ti\n0.500750 0.999758 0.100199 Cr\n0.500561 0.999773 0.000125 Cr\n0.499664 0.999830 0.298958 Cr\n0.499445 0.999722 0.201109 Cr\n0.500779 0.999787 0.399811 Cr\n0.500067 0.000056 0.600589 Cr\n0.499527 -0.000041 0.899166 Cr\n0.500257 0.999640 0.499715 Cr\n0.499067 0.999961 0.698499 Cr\n0.499039 0.999764 0.801633 Cr\n0.072106 0.486404 0.049817 O\n0.085628 0.483283 0.249881 O\n0.072151 0.486399 0.450255 O\n0.085399 0.482014 0.649973 O\n0.085552 0.482022 0.849999 O\n0.225858 0.229278 0.191622 O\n0.226021 0.228999 0.591643 O\n0.228072 0.233312 0.391818 O\n0.228332 0.233121 0.108212 O\n0.225056 0.229759 0.308275 O\n0.227164 0.231685 0.791344 O\n0.228470 0.232971 0.991624 O\n0.228327 0.232956 0.508467 O\n0.227243 0.231479 0.708668 O\n0.225707 0.229321 0.908353 O\n0.269801 0.724889 0.191267 O\n0.272997 0.720917 0.391512 O\n0.269273 0.724355 0.308630 O\n0.271567 0.724035 0.591321 O\n0.273138 0.721087 0.108508 O\n0.272762 0.721391 0.991350 O\n0.267224 0.726581 0.791488 O\n0.272661 0.721295 0.508731 O\n0.267335 0.726791 0.708528 O\n0.270989 0.723550 0.908689 O\n0.413628 0.984363 0.049908 O\n0.412044 0.981201 0.249812 O\n0.409900 0.978719 0.649488 O\n0.413886 0.984596 0.450168 O\n0.410789 0.979804 0.850759 O\n0.578015 0.016266 0.349296 O\n0.577987 0.016380 0.150849 O\n0.578820 0.017462 0.550559 O\n0.575482 0.010456 0.749987 O\n0.578312 0.016990 0.949267 O\n0.735007 0.272289 0.091838 O\n0.732426 0.275616 0.291306 O\n0.734754 0.272283 0.008217 O\n0.732154 0.275050 0.891344 O\n0.731819 0.275006 0.208569 O\n0.734931 0.272282 0.491885 O\n0.730397 0.276153 0.691679 O\n0.731669 0.274683 0.608657 O\n0.735125 0.272513 0.408234 O\n0.730542 0.276287 0.808304 O\n0.779238 0.771243 0.091350 O\n0.778829 0.771649 0.008622 O\n0.779648 0.774122 0.208685 O\n0.780319 0.773652 0.291182 O\n0.779150 0.771625 0.491465 O\n0.776967 0.769964 0.691565 O\n0.779402 0.771118 0.408704 O\n0.780301 0.774393 0.608792 O\n0.777171 0.769653 0.808409 O\n0.780737 0.774283 0.891226 O\n0.918767 0.510710 0.150010 O\n0.918693 0.510667 0.350000 O\n0.918194 0.510788 0.550421 O\n0.929684 0.507130 0.749961 O\n0.918204 0.510718 0.949711 O\n",
"nsites": 100,
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"elements": [
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"La",
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"Cr",
"O"
],
"chemical_system": "Ca-Cr-La-O-Ti",
"density": 4.998464114177964,
"density_atomic": 0.08477432820827766,
"volume": 1179.6023880521375,
"volume_molar": 7.1037316216821145,
"formula_full": "Ca12 La8 Ti10 Cr10 O60",
"formula_reduced": "Ca6La4Ti5Cr5O30",
"formula_anonymous": "A4B5C5D6E30",
"energy": -866.3448395099999,
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"energy_uncorrected": -805.13483951,
"band_gap": 0.3288999999999999,
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"updated_at": "2021-11-28T01:36:57.913000Z",
"spacegroup": 6
},
{
"id": "mp-720201",
"created_at": "2022-09-04T14:39:23.859682Z",
"structure_string": "Ba4 La6 Mn5 In5 O30\n1.0\n2.870217 5.014661 0.000000\n-2.870217 5.014661 0.000000\n0.000000 3.567079 23.581870\nBa La Mn In O\n4 6 5 5 30\ndirect\n0.447558 0.447558 0.152689 Ba\n0.147517 0.147517 0.056777 Ba\n0.752928 0.752928 0.247024 Ba\n0.351427 0.351427 0.443511 Ba\n0.047168 0.047168 0.338223 La\n0.640917 0.640917 0.544489 La\n0.245107 0.245107 0.756973 La\n0.957697 0.957697 0.636287 La\n0.839527 0.839527 0.966517 La\n0.555952 0.555952 0.858117 La\n0.797459 0.797459 0.104681 Mn\n0.505562 0.505562 0.005888 Mn\n0.405595 0.405595 0.297923 Mn\n0.097021 0.097021 0.198813 Mn\n0.002895 0.002895 0.493867 Mn\n0.700641 0.700641 0.397217 In\n0.601878 0.601878 0.700399 In\n0.296543 0.296543 0.596842 In\n0.193087 0.193087 0.906056 In\n0.901772 0.901772 0.801626 In\n0.637493 0.637493 0.057534 O\n0.453134 0.955335 0.152074 O\n0.650543 0.131324 0.046886 O\n0.246746 0.246746 0.260619 O\n0.080493 0.582712 0.347440 O\n0.243276 0.764106 0.250008 O\n0.955335 0.453134 0.152074 O\n0.131324 0.650543 0.046886 O\n0.822973 0.822973 0.466022 O\n0.947925 0.947925 0.148640 O\n0.688791 0.175125 0.551637 O\n0.846812 0.302867 0.439285 O\n0.582712 0.080493 0.347440 O\n0.764106 0.243276 0.250008 O\n0.399981 0.399981 0.670293 O\n0.561415 0.561415 0.338241 O\n0.305356 0.790953 0.768581 O\n0.412094 0.895247 0.630670 O\n0.175125 0.688791 0.551637 O\n0.302867 0.846812 0.439285 O\n0.992672 0.992672 0.880515 O\n0.159213 0.159213 0.530504 O\n0.841860 0.398006 0.961310 O\n0.011041 0.505263 0.840266 O\n0.790953 0.305356 0.768581 O\n0.895247 0.412094 0.630670 O\n0.808496 0.808496 0.722816 O\n0.398006 0.841860 0.961310 O\n0.505263 0.011041 0.840266 O\n0.381032 0.381032 0.944701 O\n",
"nsites": 50,
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"elements": [
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],
"chemical_system": "Ba-In-La-Mn-O",
"density": 6.632765538799784,
"density_atomic": 0.07365554648774726,
"volume": 678.8355036958092,
"volume_molar": 8.176085912283327,
"formula_full": "Ba4 La6 Mn5 In5 O30",
"formula_reduced": "Ba4La6Mn5In5O30",
"formula_anonymous": "A4B5C5D6E30",
"energy": -380.12481204,
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"updated_at": "2021-11-28T01:34:39.792000Z",
"spacegroup": 8
},
{
"id": "mp-1200402",
"created_at": "2022-09-04T14:44:11.926522Z",
"structure_string": "Y5 Mg5 Al12 Fe4 Si6\n1.0\n11.911207 0.000000 0.000000\n0.000000 11.911207 0.000000\n0.000000 0.000000 3.998593\nY Mg Al Fe Si\n5 5 12 4 6\ndirect\n0.251706 0.500000 0.000000 Y\n0.748294 0.500000 0.000000 Y\n0.500000 0.748294 0.000000 Y\n0.500000 0.251706 0.000000 Y\n0.000000 0.000000 0.000000 Y\n0.202103 0.202103 0.000000 Mg\n0.797897 0.797897 0.000000 Mg\n0.202103 0.797897 0.000000 Mg\n0.797897 0.202103 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.112224 0.372801 0.500000 Al\n0.887776 0.627199 0.500000 Al\n0.112224 0.627199 0.500000 Al\n0.887776 0.372801 0.500000 Al\n0.372801 0.887776 0.500000 Al\n0.627199 0.112224 0.500000 Al\n0.372801 0.112224 0.500000 Al\n0.627199 0.887776 0.500000 Al\n0.331529 0.331529 0.500000 Al\n0.668471 0.668471 0.500000 Al\n0.331529 0.668471 0.500000 Al\n0.668471 0.331529 0.500000 Al\n0.305983 0.000000 0.000000 Fe\n0.694017 0.000000 0.000000 Fe\n0.000000 0.694017 0.000000 Fe\n0.000000 0.305983 0.000000 Fe\n0.189214 0.000000 0.500000 Si\n0.810786 0.000000 0.500000 Si\n0.000000 0.810786 0.500000 Si\n0.000000 0.189214 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n",
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],
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"density": 3.751677068855824,
"density_atomic": 0.056406770140834374,
"volume": 567.307788056355,
"volume_molar": 10.676272980998801,
"formula_full": "Y5 Mg5 Al12 Fe4 Si6",
"formula_reduced": "Y5Mg5Al12(Fe2Si3)2",
"formula_anonymous": "A4B5C5D6E12",
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"updated_at": "2021-11-28T01:36:27.781000Z",
"spacegroup": 123
},
{
"id": "mp-1200833",
"created_at": "2022-09-04T14:42:25.733385Z",
"structure_string": "Dy5 Mg5 Al12 Fe4 Si6\n1.0\n11.883426 0.000000 0.000000\n0.000000 11.883426 0.000000\n0.000000 0.000000 3.993075\nDy Mg Al Fe Si\n5 5 12 4 6\ndirect\n0.251648 0.500000 0.000000 Dy\n0.748352 0.500000 0.000000 Dy\n0.500000 0.748352 0.000000 Dy\n0.500000 0.251648 0.000000 Dy\n0.000000 0.000000 0.000000 Dy\n0.202188 0.202188 0.000000 Mg\n0.797812 0.797812 0.000000 Mg\n0.202188 0.797812 0.000000 Mg\n0.797812 0.202188 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.112298 0.372898 0.500000 Al\n0.887702 0.627102 0.500000 Al\n0.112298 0.627102 0.500000 Al\n0.887702 0.372898 0.500000 Al\n0.372898 0.887702 0.500000 Al\n0.627102 0.112298 0.500000 Al\n0.372898 0.112298 0.500000 Al\n0.627102 0.887702 0.500000 Al\n0.331785 0.331785 0.500000 Al\n0.668215 0.668215 0.500000 Al\n0.331785 0.668215 0.500000 Al\n0.668215 0.331785 0.500000 Al\n0.305147 0.000000 0.000000 Fe\n0.694853 0.000000 0.000000 Fe\n0.000000 0.694853 0.000000 Fe\n0.000000 0.305147 0.000000 Fe\n0.187793 0.000000 0.500000 Si\n0.812207 0.000000 0.500000 Si\n0.000000 0.812207 0.500000 Si\n0.000000 0.187793 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.858054036277909,
"density_atomic": 0.056749126184365416,
"volume": 563.885334481434,
"volume_molar": 10.611865177333991,
"formula_full": "Dy5 Mg5 Al12 Fe4 Si6",
"formula_reduced": "Dy5Mg5Al12(Fe2Si3)2",
"formula_anonymous": "A4B5C5D6E12",
"energy": -153.89478103000002,
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"updated_at": "2021-11-28T01:35:42.458000Z",
"spacegroup": 123
},
{
"id": "mp-686434",
"created_at": "2022-09-04T14:41:22.122498Z",
"structure_string": "Ca20 Mg20 P20 O84 F16\n1.0\n4.424246 3.284938 0.000000\n-4.424246 3.284938 0.000000\n0.000000 0.735898 65.318276\nCa Mg P O F\n20 20 20 84 16\ndirect\n0.137764 0.059775 0.899727 Ca\n0.740787 0.659203 0.799998 Ca\n0.338600 0.261258 0.699949 Ca\n0.938613 0.861418 0.599998 Ca\n0.538580 0.461420 0.500000 Ca\n0.262225 0.540224 0.850280 Ca\n0.138582 0.061387 0.400002 Ca\n0.859740 0.137580 0.749672 Ca\n0.738742 0.661400 0.300051 Ca\n0.461385 0.738581 0.649992 Ca\n0.340797 0.259213 0.200002 Ca\n0.061443 0.338600 0.549996 Ca\n0.940225 0.862236 0.100273 Ca\n0.661400 0.938557 0.450004 Ca\n0.539260 0.460740 0.000000 Ca\n0.261419 0.538615 0.350008 Ca\n0.862420 0.140260 0.250328 Ca\n0.459776 0.737775 0.149720 Ca\n0.059282 0.341065 0.050044 Ca\n0.658935 0.940718 0.949956 Ca\n0.699963 0.300025 0.874999 Mg\n0.497596 0.097886 0.825489 Mg\n0.301971 0.902363 0.774472 Mg\n0.099582 0.699183 0.724849 Mg\n0.899872 0.499943 0.674959 Mg\n0.700007 0.299954 0.624993 Mg\n0.499965 0.099979 0.574997 Mg\n0.299988 0.899975 0.524998 Mg\n0.100025 0.700012 0.475002 Mg\n0.900021 0.500035 0.425003 Mg\n0.700046 0.299993 0.375007 Mg\n0.500057 0.100128 0.325041 Mg\n0.300817 0.900418 0.275151 Mg\n0.097637 0.698029 0.225528 Mg\n0.902114 0.502404 0.174511 Mg\n0.699975 0.300037 0.125001 Mg\n0.498040 0.097650 0.075509 Mg\n0.302733 0.902745 0.024618 Mg\n0.097255 0.697267 0.975382 Mg\n0.902350 0.501960 0.924491 Mg\n0.920431 0.878146 0.850307 P\n0.521459 0.479395 0.749628 P\n0.121119 0.078874 0.649988 P\n0.721109 0.678869 0.549969 P\n0.479541 0.721798 0.899687 P\n0.321131 0.278891 0.450031 P\n0.079307 0.320688 0.799994 P\n0.921126 0.878881 0.350012 P\n0.678457 0.920829 0.699908 P\n0.520605 0.478541 0.250372 P\n0.278886 0.521127 0.599980 P\n0.121854 0.079569 0.149693 P\n0.878898 0.121102 0.500000 P\n0.721056 0.679510 0.050055 P\n0.478873 0.721114 0.400020 P\n0.320490 0.278944 0.949945 P\n0.079171 0.321543 0.300092 P\n0.679312 0.920693 0.200006 P\n0.278202 0.520459 0.100313 P\n0.879003 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"structure_string": "Sr8 P10 Pd10\n1.0\n2.111004 -15.768807 0.000000\n2.111004 15.768807 0.000000\n0.000000 0.000000 8.705687\nSr P Pd\n8 10 10\ndirect\n0.193565 0.806435 0.504277 Sr\n0.806435 0.193565 0.495723 Sr\n0.806435 0.193565 0.004277 Sr\n0.193565 0.806435 0.995723 Sr\n0.420838 0.579162 0.000244 Sr\n0.579162 0.420838 0.500244 Sr\n0.579162 0.420838 0.999756 Sr\n0.420838 0.579162 0.499756 Sr\n0.729060 0.270940 0.250000 P\n0.957651 0.042349 0.250000 P\n0.956679 0.043321 0.750000 P\n0.042349 0.957651 0.750000 P\n0.043321 0.956679 0.250000 P\n0.343070 0.656930 0.750000 P\n0.656930 0.343070 0.250000 P\n0.655725 0.344275 0.750000 P\n0.270940 0.729060 0.750000 P\n0.344275 0.655725 0.250000 P\n0.266481 0.733519 0.250000 Pd\n0.733519 0.266481 0.750000 Pd\n0.000000 0.000000 0.500000 Pd\n0.120073 0.879927 0.250000 Pd\n0.879927 0.120073 0.750000 Pd\n0.881439 0.118561 0.250000 Pd\n0.118561 0.881439 0.750000 Pd\n0.499942 0.500058 0.250000 Pd\n0.500058 0.499942 0.750000 Pd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 28,
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"elements": [
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"P",
"Pd"
],
"chemical_system": "P-Pd-Sr",
"density": 5.944630038946985,
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"formula_full": "Sr8 P10 Pd10",
"formula_reduced": "Sr4(PPd)5",
"formula_anonymous": "A4B5C5",
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"energy_per_atom": -5.212799474642857,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -145.95838529,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:57.768000Z",
"spacegroup": 63
},
{
"id": "mp-1222996",
"created_at": "2022-09-04T14:41:08.236317Z",
"structure_string": "Li5 Yb4 Sn5\n1.0\n17.054647 -2.447098 0.000000\n17.054647 2.447098 0.000000\n16.703523 0.000000 4.223929\nLi Yb Sn\n5 4 5\ndirect\n0.960009 0.960009 0.960009 Li\n0.554163 0.554163 0.554163 Li\n0.137670 0.137670 0.137670 Li\n0.682956 0.682956 0.682956 Li\n0.371828 0.371828 0.371828 Li\n0.310118 0.310118 0.310118 Yb\n0.902309 0.902309 0.902309 Yb\n0.500777 0.500777 0.500777 Yb\n0.074139 0.074139 0.074139 Yb\n0.435795 0.435795 0.435795 Sn\n0.199153 0.199153 0.199153 Sn\n0.797224 0.797224 0.797224 Sn\n0.014714 0.014714 0.014714 Sn\n0.609145 0.609145 0.609145 Sn\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Yb",
"Sn"
],
"chemical_system": "Li-Sn-Yb",
"density": 6.218975483705061,
"density_atomic": 0.0397088521883838,
"volume": 352.5662221003578,
"volume_molar": 15.165738690784126,
"formula_full": "Li5 Yb4 Sn5",
"formula_reduced": "Li5Yb4Sn5",
"formula_anonymous": "A4B5C5",
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"energy_uncorrected": -41.38558475,
"band_gap": 0.0,
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"total_magnetization": 0.0449016,
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"updated_at": "2021-11-28T01:35:10.542000Z",
"spacegroup": 160
},
{
"id": "mp-1217622",
"created_at": "2022-09-04T14:41:24.136951Z",
"structure_string": "Ti4 Fe5 Sb5\n1.0\n-2.332573 -2.332573 0.000000\n0.000000 2.332573 -2.332573\n16.627096 -14.294523 -14.294523\nTi Fe Sb\n4 5 5\ndirect\n0.090896 0.045448 0.136345 Ti\n0.900609 0.450305 0.350914 Ti\n0.709887 0.854944 0.564831 Ti\n0.519352 0.259676 0.779027 Ti\n0.989530 0.994765 0.984295 Fe\n0.798591 0.399296 0.197887 Fe\n0.608346 0.804173 0.412520 Fe\n0.418331 0.209166 0.627497 Fe\n0.226854 0.613427 0.840281 Fe\n0.608302 0.304151 0.912453 Sb\n0.797083 0.898542 0.695625 Sb\n0.986862 0.493431 0.480294 Sb\n0.367978 0.683989 0.051967 Sb\n0.177377 0.088688 0.266065 Sb\n",
"nsites": 14,
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"elements": [
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"Fe",
"Sb"
],
"chemical_system": "Fe-Sb-Ti",
"density": 7.286264546133406,
"density_atomic": 0.0569067840339929,
"volume": 246.01636233102172,
"volume_molar": 10.582465451575533,
"formula_full": "Ti4 Fe5 Sb5",
"formula_reduced": "Ti4(FeSb)5",
"formula_anonymous": "A4B5C5",
"energy": -94.60331852,
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"updated_at": "2021-11-28T01:35:16.223000Z",
"spacegroup": 160
}
]
}