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{
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"results": [
{
"id": "mp-1227705",
"created_at": "2022-09-04T14:47:06.912568Z",
"structure_string": "Ba1 Sr1 Ca1 Mg1 Si2 O8\n1.0\n2.765835 -4.790567 0.000000\n2.765835 4.790567 0.000000\n0.000000 0.000000 6.990930\nBa Sr Ca Mg Si O\n1 1 1 1 2 8\ndirect\n0.333333 0.666667 0.499039 Ba\n0.666667 0.333333 0.840771 Sr\n0.000000 0.000000 0.167471 Ca\n0.333333 0.666667 0.000004 Mg\n0.666667 0.333333 0.272328 Si\n0.000000 0.000000 0.726130 Si\n0.666667 0.333333 0.502616 O\n0.000000 0.000000 0.492783 O\n0.507967 0.492033 0.177766 O\n0.507967 0.015934 0.177766 O\n0.984066 0.492033 0.177766 O\n0.158151 0.841849 0.821856 O\n0.158151 0.316302 0.821856 O\n0.683698 0.841849 0.821856 O\n",
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],
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"density_atomic": 0.07557008311487749,
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"formula_full": "Ba1 Sr1 Ca1 Mg1 Si2 O8",
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"spacegroup": 156
},
{
"id": "mp-774726",
"created_at": "2022-09-04T14:39:17.011435Z",
"structure_string": "Cu4 H52 C12 S14 N24 O10\n1.0\n11.201073 0.000000 0.000000\n4.540317 10.504296 0.000000\n2.913223 4.494848 11.128183\nCu H C S N O\n4 52 12 14 24 10\ndirect\n0.364163 0.095545 0.252585 Cu\n0.619129 0.218077 0.400444 Cu\n0.380871 0.781923 0.599556 Cu\n0.635837 0.904455 0.747415 Cu\n0.125261 0.022812 0.334614 H\n0.305451 0.117386 0.034599 H\n0.998379 0.359504 0.930663 H\n0.119873 0.334073 0.505670 H\n0.177541 0.403071 0.355369 H\n0.255756 0.147243 0.642706 H\n0.231300 0.555544 0.172411 H\n0.193673 0.182685 0.926020 H\n0.103824 0.537184 0.721213 H\n0.045996 0.593767 0.943791 H\n0.377366 0.322721 0.057613 H\n0.061259 0.900648 0.345435 H\n0.404993 0.049005 0.591729 H\n0.244046 0.329263 0.712276 H\n0.189122 0.673948 0.398236 H\n0.370943 0.443674 0.189945 H\n0.162932 0.667470 0.698591 H\n0.289311 0.894505 0.085254 H\n0.350823 0.716574 0.148225 H\n0.057915 0.990147 0.870227 H\n0.411568 0.303462 0.676840 H\n0.357814 0.623814 0.415026 H\n0.125425 0.849114 0.997255 H\n0.544622 0.597998 0.082095 H\n0.294396 0.654410 0.978351 H\n0.341566 0.648635 0.833351 H\n0.658434 0.351365 0.166649 H\n0.705604 0.345590 0.021649 H\n0.455378 0.402002 0.917905 H\n0.874575 0.150886 0.002745 H\n0.642186 0.376186 0.584974 H\n0.588432 0.696538 0.323160 H\n0.942085 0.009853 0.129773 H\n0.649177 0.283426 0.851775 H\n0.710689 0.105495 0.914746 H\n0.837068 0.332530 0.301409 H\n0.629057 0.556326 0.810055 H\n0.810878 0.326052 0.601764 H\n0.755954 0.670737 0.287724 H\n0.595007 0.950995 0.408271 H\n0.938741 0.099352 0.654565 H\n0.622634 0.677279 0.942387 H\n0.954004 0.406233 0.056209 H\n0.896176 0.462816 0.278787 H\n0.806327 0.817315 0.073980 H\n0.768700 0.444456 0.827589 H\n0.744244 0.852757 0.357294 H\n0.822459 0.596929 0.644631 H\n0.880127 0.665927 0.494330 H\n0.001621 0.640496 0.069337 H\n0.694549 0.882614 0.965401 H\n0.874739 0.977188 0.665386 H\n0.131501 0.256877 0.062389 C\n0.308934 0.227537 0.462235 C\n0.302904 0.488147 0.693073 C\n0.253687 0.826486 0.379661 C\n0.196864 0.823630 0.836077 C\n0.459448 0.805519 0.000568 C\n0.540552 0.194481 0.999432 C\n0.803136 0.176370 0.163923 C\n0.746313 0.173514 0.620339 C\n0.697096 0.511853 0.306927 C\n0.691066 0.772463 0.537765 C\n0.868499 0.743123 0.937611 C\n0.163769 0.252888 0.193749 S\n0.536136 0.046838 0.117732 S\n0.431525 0.208705 0.347445 S\n0.185391 0.892725 0.683069 S\n0.434912 0.539383 0.671905 S\n0.615818 0.132606 0.611822 S\n0.384182 0.867394 0.388178 S\n0.565088 0.460617 0.328095 S\n0.814609 0.107275 0.316931 S\n0.568475 0.791295 0.652555 S\n0.463864 0.953162 0.882268 S\n0.836231 0.747112 0.806251 S\n0.005036 0.715573 0.251863 S\n0.994964 0.284427 0.748137 S\n0.020223 0.347440 0.012157 N\n0.213572 0.173694 0.006834 N\n0.195694 0.331356 0.439487 N\n0.327361 0.138221 0.574606 N\n0.180506 0.566833 0.715113 N\n0.137409 0.923696 0.352300 N\n0.319926 0.366874 0.691324 N\n0.267803 0.697510 0.401137 N\n0.364635 0.806569 0.090565 N\n0.120456 0.891624 0.905955 N\n0.281875 0.698074 0.888128 N\n0.550218 0.683131 0.009248 N\n0.449782 0.316869 0.990752 N\n0.718125 0.301926 0.111872 N\n0.879544 0.108376 0.094045 N\n0.635365 0.193431 0.909435 N\n0.732197 0.302490 0.598863 N\n0.680074 0.633126 0.308676 N\n0.862591 0.076304 0.647700 N\n0.819494 0.433167 0.284887 N\n0.672639 0.861779 0.425394 N\n0.804306 0.668644 0.560513 N\n0.786428 0.826306 0.993166 N\n0.979777 0.652560 0.987843 N\n0.061148 0.587623 0.222450 O\n0.024565 0.679768 0.379108 O\n0.138185 0.224912 0.765028 O\n0.070772 0.815916 0.169250 O\n0.324411 0.539882 0.141446 O\n0.675589 0.460118 0.858554 O\n0.929228 0.184084 0.830750 O\n0.861815 0.775088 0.234972 O\n0.975435 0.320232 0.620892 O\n0.938852 0.412377 0.777550 O\n",
"nsites": 116,
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"elements": [
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"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-S",
"density": 1.7701838211893792,
"density_atomic": 0.08859457956109601,
"volume": 1309.3351825210125,
"volume_molar": 6.797414457898128,
"formula_full": "Cu4 H52 C12 S14 N24 O10",
"formula_reduced": "Cu2H26C6S7N12O5",
"formula_anonymous": "A2B5C6D7E12F26",
"energy": -663.55907767,
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"band_gap": 2.0622,
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"updated_at": "2021-11-28T01:34:39.377000Z",
"spacegroup": 2
},
{
"id": "mp-1340838",
"created_at": "2022-09-04T14:39:17.222815Z",
"structure_string": "Li2 Mg1 Zr2 H4 O4 F12\n1.0\n-6.908169 0.000000 0.000000\n1.928194 6.658494 0.000000\n-0.019979 -3.384237 -6.734674\nLi Mg Zr H O F\n2 1 2 4 4 12\ndirect\n0.927806 0.798118 0.675221 Li\n0.072194 0.201882 0.324779 Li\n0.500000 0.000000 0.000000 Mg\n0.001059 0.741381 0.249577 Zr\n0.998941 0.258619 0.750423 Zr\n0.751833 0.312480 0.138058 H\n0.248167 0.687520 0.861942 H\n0.535789 0.236973 0.202454 H\n0.464211 0.763027 0.797546 H\n0.618172 0.216583 0.128149 O\n0.381828 0.783417 0.871851 O\n0.602135 0.677972 0.669201 O\n0.397865 0.322028 0.330799 O\n0.964899 0.470715 0.188053 F\n0.035101 0.529285 0.811947 F\n0.708272 0.803033 0.167851 F\n0.291728 0.196967 0.832149 F\n0.957161 0.874902 0.917648 F\n0.042839 0.125098 0.082352 F\n0.300898 0.838650 0.196133 F\n0.699102 0.161350 0.803867 F\n0.822285 0.486506 0.485378 F\n0.177715 0.513494 0.514622 F\n0.062353 0.883195 0.445720 F\n0.937647 0.116805 0.554280 F\n",
"nsites": 25,
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"elements": [
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"Zr",
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"F"
],
"chemical_system": "F-H-Li-Mg-O-Zr",
"density": 2.7694016759497178,
"density_atomic": 0.080702030963231,
"volume": 309.7815470268692,
"volume_molar": 7.462192324185462,
"formula_full": "Li2 Mg1 Zr2 H4 O4 F12",
"formula_reduced": "Li2MgZr2H4(OF3)4",
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"energy": -83.64825203,
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},
{
"id": "mp-1238095",
"created_at": "2022-09-04T14:48:11.312081Z",
"structure_string": "Sn4 H16 S4 N4 O16 F4\n1.0\n14.124387 0.000000 0.000000\n0.000000 5.054829 0.000000\n0.000000 0.599021 9.125441\nSn H S N O F\n4 16 4 4 16 4\ndirect\n0.265167 0.885678 0.461695 Sn\n0.765167 0.114322 0.038305 Sn\n0.734833 0.114322 0.538305 Sn\n0.234833 0.885678 0.961695 Sn\n0.049649 0.247640 0.880570 H\n0.549649 0.752360 0.619430 H\n0.950351 0.752360 0.119430 H\n0.450351 0.247640 0.380570 H\n0.115924 0.414913 0.750574 H\n0.615924 0.585087 0.749426 H\n0.884076 0.585087 0.249426 H\n0.384076 0.414913 0.250574 H\n0.936401 0.359608 0.738757 H\n0.436401 0.640392 0.761243 H\n0.063599 0.640392 0.261243 H\n0.563599 0.359608 0.238757 H\n0.087152 0.095604 0.733173 H\n0.587152 0.904396 0.766827 H\n0.912848 0.904396 0.266827 H\n0.412848 0.095604 0.233173 H\n0.371101 0.269849 0.715872 S\n0.871101 0.730151 0.784128 S\n0.628899 0.730151 0.284128 S\n0.128899 0.269849 0.215872 S\n0.102796 0.235354 0.805614 N\n0.602796 0.764646 0.694386 N\n0.897204 0.764646 0.194386 N\n0.397204 0.235354 0.305614 N\n0.288437 0.239759 0.620548 O\n0.788437 0.760241 0.879452 O\n0.711563 0.760241 0.379452 O\n0.211563 0.239759 0.120548 O\n0.128676 0.587619 0.235592 O\n0.628676 0.412381 0.264408 O\n0.871324 0.412381 0.764408 O\n0.371324 0.587619 0.735592 O\n0.144828 0.146744 0.365467 O\n0.644828 0.853256 0.134533 O\n0.855172 0.853256 0.634533 O\n0.355172 0.146744 0.865467 O\n0.461747 0.203540 0.654766 O\n0.961747 0.796460 0.845234 O\n0.538253 0.796460 0.345234 O\n0.038253 0.203540 0.154766 O\n0.161525 0.782104 0.613703 F\n0.661525 0.217896 0.886297 F\n0.838475 0.217896 0.386297 F\n0.338475 0.782104 0.113703 F\n",
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"volume": 651.5232800554675,
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"formula_full": "Sn4 H16 S4 N4 O16 F4",
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},
{
"id": "mp-760822",
"created_at": "2022-09-04T14:47:07.714875Z",
"structure_string": "Li4 V2 Fe2 P4 H4 O20\n1.0\n6.967511 0.000000 0.000000\n-3.395850 6.585376 0.000000\n-0.371563 -0.376429 7.971633\nLi V Fe P H O\n4 2 2 4 4 20\ndirect\n0.072768 0.822564 0.675609 Li\n0.428913 0.176756 0.825037 Li\n0.571087 0.823244 0.174963 Li\n0.927232 0.177436 0.324391 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.480571 0.767729 0.842135 P\n0.017505 0.231009 0.657588 P\n0.982495 0.768991 0.342412 P\n0.519429 0.232271 0.157865 P\n0.790498 0.659226 0.849187 H\n0.290830 0.662573 0.350617 H\n0.709170 0.337427 0.649383 H\n0.209502 0.340774 0.150813 H\n0.324765 0.657878 0.980723 O\n0.111657 0.118599 0.773085 O\n0.386767 0.880756 0.728017 O\n0.688755 0.926279 0.940158 O\n0.190344 0.928904 0.441721 O\n0.534034 0.619975 0.737523 O\n0.174852 0.340751 0.519822 O\n0.034748 0.620543 0.238717 O\n0.942904 0.721979 0.895150 O\n0.444241 0.727405 0.393749 O\n0.555759 0.272595 0.606251 O\n0.057096 0.278021 0.104850 O\n0.965252 0.379457 0.761283 O\n0.825148 0.659249 0.480178 O\n0.465966 0.380025 0.262477 O\n0.809656 0.071096 0.558279 O\n0.311245 0.073721 0.059842 O\n0.613233 0.119244 0.271983 O\n0.888343 0.881401 0.226915 O\n0.675235 0.342122 0.019277 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
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"V",
"Fe",
"P",
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],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.1291146473880147,
"density_atomic": 0.09842308302242085,
"volume": 365.76785541049526,
"volume_molar": 6.1186264187925845,
"formula_full": "Li4 V2 Fe2 P4 H4 O20",
"formula_reduced": "Li2VFeP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -262.26094634,
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"updated_at": "2021-11-28T01:37:57.815000Z",
"spacegroup": 2
},
{
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{
"id": "mp-645405",
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"structure_string": "Rb12 Li2 Pr22 Se24 Cl32 O72\n1.0\n-8.058455 8.058455 12.599747\n8.058455 -8.058455 12.599747\n8.058455 8.058455 -12.599747\nRb Li Pr Se Cl O\n12 2 22 24 32 72\ndirect\n0.379923 0.629391 0.009314 Rb\n0.876312 0.376312 0.252625 Rb\n0.129391 0.879923 0.009314 Rb\n0.629391 0.620077 0.249468 Rb\n0.376312 0.123688 0.500000 Rb\n0.620077 0.370609 0.990686 Rb\n0.623688 0.876312 0.500000 Rb\n0.370609 0.379923 0.750532 Rb\n0.123688 0.623688 0.747375 Rb\n0.870609 0.120077 0.990686 Rb\n0.120077 0.129391 0.249468 Rb\n0.879923 0.870609 0.750532 Rb\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.750000 0.493056 0.743056 Pr\n0.506944 0.250000 0.256944 Pr\n0.250000 0.993056 0.743056 Pr\n0.497512 0.997512 0.742508 Pr\n0.006944 0.750000 0.256944 Pr\n0.250000 0.506944 0.256944 Pr\n0.997512 0.255005 0.500000 Pr\n0.993056 0.250000 0.743056 Pr\n0.500000 0.500000 0.500000 Pr\n0.244995 0.502488 0.500000 Pr\n0.000000 0.500000 0.000000 Pr\n0.744995 0.244995 0.742508 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O\n0.936238 0.806066 0.377559 O\n0.058679 0.928507 0.622441 O\n0.176301 0.262779 0.837412 O\n0.905061 0.576666 0.086551 O\n0.435947 0.812218 0.618547 O\n0.071493 0.693934 0.130172 O\n0.425367 0.338888 0.162588 O\n0.594939 0.681490 0.671605 O\n",
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"formula_reduced": "Rb6LiPr11Se12(Cl4O9)4",
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},
{
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.22943999,
"band_gap": 2.7103,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.377000Z",
"spacegroup": 147
}
]
}