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{
"id": "mp-557509",
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"structure_string": "Mn4 H44 C20 N4 O24\n1.0\n8.362589 0.000000 0.000000\n0.000000 9.172638 0.000000\n0.000000 0.000000 12.180080\nMn H C N O\n4 44 20 4 24\ndirect\n0.996198 0.029650 0.000240 Mn\n0.496198 0.470350 0.500240 Mn\n0.003802 0.970350 0.500240 Mn\n0.503802 0.529650 0.000240 Mn\n0.708117 0.173436 0.464774 H\n0.368301 0.151460 0.804218 H\n0.005550 0.670047 0.306006 H\n0.152075 0.383905 0.724543 H\n0.825421 0.505414 0.714501 H\n0.174579 0.494586 0.214501 H\n0.935880 0.727316 0.799159 H\n0.131699 0.651460 0.804218 H\n0.929435 0.015338 0.742986 H\n0.976077 0.579438 0.888121 H\n0.070565 0.984662 0.242986 H\n0.064120 0.272684 0.299159 H\n0.570565 0.515338 0.742986 H\n0.494450 0.170047 0.306006 H\n0.564120 0.227316 0.799159 H\n0.505550 0.829953 0.806006 H\n0.491333 0.937374 0.135376 H\n0.291883 0.826564 0.964774 H\n0.769762 0.753880 0.046652 H\n0.476077 0.920562 0.388121 H\n0.325421 0.994586 0.214501 H\n0.791883 0.673436 0.464774 H\n0.269762 0.746120 0.546652 H\n0.208117 0.326564 0.964774 H\n0.429435 0.484662 0.242986 H\n0.435880 0.772684 0.299159 H\n0.523923 0.079438 0.888121 H\n0.347925 0.883905 0.724543 H\n0.986298 0.304164 0.668111 H\n0.994450 0.329953 0.806006 H\n0.230238 0.246120 0.546652 H\n0.674579 0.005414 0.714501 H\n0.652075 0.116095 0.224543 H\n0.847925 0.616095 0.224543 H\n0.508667 0.062626 0.635376 H\n0.991333 0.562626 0.635376 H\n0.486298 0.195836 0.168111 H\n0.631699 0.848540 0.304218 H\n0.868301 0.348540 0.304218 H\n0.513702 0.804164 0.668111 H\n0.730238 0.253880 0.046652 H\n0.013702 0.695836 0.168111 H\n0.023923 0.420562 0.388121 H\n0.008667 0.437374 0.135376 H\n0.057701 0.985752 0.750053 C\n0.783109 0.305258 0.972545 C\n0.045189 0.477525 0.216461 C\n0.003788 0.625779 0.807252 C\n0.229722 0.763397 0.029545 C\n0.545189 0.022475 0.716461 C\n0.496212 0.125779 0.807252 C\n0.996212 0.374221 0.307252 C\n0.442299 0.485752 0.750053 C\n0.954811 0.522475 0.716461 C\n0.454811 0.977525 0.216461 C\n0.216891 0.694742 0.472545 C\n0.716891 0.805258 0.972545 C\n0.770278 0.236603 0.529545 C\n0.729722 0.736603 0.529545 C\n0.942299 0.014248 0.250053 C\n0.283109 0.194742 0.472545 C\n0.557701 0.514248 0.250053 C\n0.503788 0.874221 0.307252 C\n0.270278 0.263397 0.029545 C\n0.528375 0.125331 0.230168 N\n0.028375 0.374669 0.730168 N\n0.471625 0.874669 0.730168 N\n0.971625 0.625331 0.230168 N\n0.405730 0.257652 0.431551 O\n0.121762 0.990468 0.844049 O\n0.094270 0.757652 0.431551 O\n0.597219 0.684421 0.564635 O\n0.869255 0.050550 0.162239 O\n0.792669 0.853115 0.563871 O\n0.902781 0.184421 0.564635 O\n0.630745 0.550550 0.162239 O\n0.621762 0.509532 0.344049 O\n0.219356 0.080207 0.435465 O\n0.594270 0.742348 0.931551 O\n0.402781 0.315579 0.064635 O\n0.905730 0.242348 0.931551 O\n0.719356 0.419793 0.935465 O\n0.097219 0.815579 0.064635 O\n0.378238 0.490468 0.844049 O\n0.878238 0.009532 0.344049 O\n0.207331 0.146885 0.063871 O\n0.369255 0.449450 0.662239 O\n0.780644 0.919793 0.935465 O\n0.292669 0.646885 0.063871 O\n0.130745 0.949450 0.662239 O\n0.280644 0.580207 0.435465 O\n0.707331 0.353115 0.563871 O\n",
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],
"chemical_system": "C-H-Mn-N-O",
"density": 1.678366447668603,
"density_atomic": 0.10275100658660818,
"volume": 934.2974165326759,
"volume_molar": 5.8609068271501314,
"formula_full": "Mn4 H44 C20 N4 O24",
"formula_reduced": "MnH11C5NO6",
"formula_anonymous": "ABC5D6E11",
"energy": -609.1212996200001,
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"spacegroup": 33
},
{
"id": "mp-33670",
"created_at": "2022-09-04T14:42:57.459936Z",
"structure_string": "Nb1 Ir1 S4\n1.0\n1.750773 6.740755 0.000000\n-1.750773 6.740755 0.000000\n0.000000 2.114739 5.178202\nNb Ir S\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Ir\n0.883528 0.883528 0.461863 S\n0.621695 0.621695 0.053819 S\n0.116472 0.116472 0.538137 S\n0.378305 0.378305 0.946181 S\n",
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"volume": 122.22143169490579,
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"spacegroup": 12
},
{
"id": "mp-1200041",
"created_at": "2022-09-04T14:42:57.460298Z",
"structure_string": "Sr2 V12 O22\n1.0\n2.991908 -5.127765 0.000000\n2.991908 5.127765 0.000000\n0.000000 0.000000 13.184324\nSr V O\n2 12 22\ndirect\n0.667810 0.332190 0.252275 Sr\n0.332190 0.667810 0.752275 Sr\n0.499445 0.997300 0.500008 V\n0.002700 0.500555 0.500008 V\n0.499466 0.500534 0.500291 V\n0.500555 0.002700 0.000008 V\n0.997300 0.499445 0.000008 V\n0.500534 0.499466 0.000291 V\n0.000083 0.999917 0.144197 V\n0.999917 0.000083 0.644197 V\n0.000794 0.999206 0.356971 V\n0.999206 0.000794 0.856971 V\n0.666197 0.333803 0.748051 V\n0.333803 0.666197 0.248051 V\n0.825484 0.174516 0.081787 O\n0.822978 0.648443 0.082776 O\n0.351557 0.177022 0.082776 O\n0.174516 0.825484 0.581787 O\n0.177022 0.351557 0.582776 O\n0.648443 0.822978 0.582776 O\n0.825646 0.174354 0.418762 O\n0.822409 0.648462 0.417855 O\n0.351538 0.177591 0.417855 O\n0.174354 0.825646 0.918762 O\n0.177591 0.351538 0.917855 O\n0.648462 0.822409 0.917855 O\n0.682484 0.844595 0.250192 O\n0.149606 0.850394 0.249866 O\n0.155405 0.317516 0.250192 O\n0.317516 0.155405 0.750192 O\n0.850394 0.149606 0.749866 O\n0.844595 0.682484 0.750192 O\n0.669434 0.330566 0.590927 O\n0.330566 0.669434 0.090927 O\n0.329571 0.670429 0.409018 O\n0.670429 0.329571 0.909018 O\n",
"nsites": 36,
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"elements": [
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"chemical_system": "O-Sr-V",
"density": 4.673340028189657,
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"formula_full": "Sr2 V12 O22",
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"energy": -315.48227086,
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"spacegroup": 36
},
{
"id": "mp-1097231",
"created_at": "2022-09-04T14:42:57.468094Z",
"structure_string": "Y2 Be1 Pd1\n1.0\n-5.192063 5.931633 8.381051\n5.192063 -5.931633 8.381051\n5.192063 5.931633 -8.381051\nY Be Pd\n2 1 1\ndirect\n0.000000 0.253789 0.253789 Y\n0.000000 0.746211 0.746211 Y\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Pd\n",
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},
{
"id": "mp-27428",
"created_at": "2022-09-04T14:42:57.473750Z",
"structure_string": "K4 Br4 O16\n1.0\n6.075943 0.000000 0.000000\n0.000000 7.700106 0.000000\n0.000000 0.000000 9.177884\nK Br O\n4 4 16\ndirect\n0.250000 0.162711 0.177580 K\n0.750000 0.837289 0.822420 K\n0.750000 0.662711 0.322420 K\n0.250000 0.337289 0.677580 K\n0.250000 0.684057 0.070108 Br\n0.750000 0.315943 0.929892 Br\n0.750000 0.184057 0.429892 Br\n0.250000 0.815943 0.570108 Br\n0.529057 0.309455 0.419406 O\n0.029057 0.690545 0.580594 O\n0.470943 0.809455 0.080594 O\n0.970943 0.190545 0.919406 O\n0.470943 0.690545 0.580594 O\n0.970943 0.309455 0.419406 O\n0.529057 0.190545 0.919406 O\n0.029057 0.809455 0.080594 O\n0.250000 0.547045 0.208267 O\n0.750000 0.452955 0.791733 O\n0.750000 0.047045 0.291733 O\n0.250000 0.952955 0.708267 O\n0.250000 0.579149 0.914145 O\n0.750000 0.420851 0.085855 O\n0.750000 0.079149 0.585855 O\n0.250000 0.920851 0.414145 O\n",
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"formula_full": "K4 Br4 O16",
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{
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"structure_string": "Ba2 Ti2 Al1 Tl1 O7\n1.0\n2.632211 -2.633559 0.000000\n2.632211 2.633559 0.000000\n0.000000 0.000000 14.958362\nBa Ti Al Tl O\n2 2 1 1 7\ndirect\n0.501483 0.498517 0.169643 Ba\n0.501483 0.498517 0.830357 Ba\n0.001410 0.998590 0.370097 Ti\n0.001410 0.998590 0.629903 Ti\n0.510689 0.489311 0.500000 Al\n0.001384 0.998616 0.000000 Tl\n0.001667 0.998333 0.249923 O\n0.499273 0.001228 0.417720 O\n0.998772 0.500727 0.417720 O\n0.998772 0.500727 0.582280 O\n0.501431 0.498569 0.000000 O\n0.499273 0.001228 0.582280 O\n0.001667 0.998333 0.750077 O\n",
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{
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{
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"structure_string": "Mg2 Cd1 Ir1\n1.0\n0.000000 3.265920 3.265920\n3.265920 0.000000 3.265920\n3.265920 3.265920 0.000000\nMg Cd Ir\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Ir\n",
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{
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"structure_string": "Al2 Ni4\n1.0\n2.006690 -3.475690 0.000000\n2.006690 3.475690 0.000000\n0.000000 0.000000 4.946649\nAl Ni\n2 4\ndirect\n0.333333 0.666667 0.190575 Al\n0.666667 0.333333 0.809425 Al\n0.333333 0.666667 0.686659 Ni\n0.666667 0.333333 0.313341 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n",
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{
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"structure_string": "Na4 B20 Pb4 O36\n1.0\n13.180391 0.000000 0.000000\n0.000000 6.598448 0.000000\n0.000000 2.248099 8.398129\nNa B Pb O\n4 20 4 36\ndirect\n0.411524 0.465741 0.868127 Na\n0.911524 0.534259 0.631873 Na\n0.588476 0.534259 0.131873 Na\n0.088476 0.465741 0.368127 Na\n0.253583 0.416977 0.620705 B\n0.753583 0.583023 0.879295 B\n0.746417 0.583023 0.379295 B\n0.246417 0.416977 0.120705 B\n0.062547 0.913364 0.367599 B\n0.562547 0.086636 0.132401 B\n0.937453 0.086636 0.632401 B\n0.437453 0.913364 0.867599 B\n0.388570 0.163231 0.229284 B\n0.888570 0.836769 0.270716 B\n0.611430 0.836769 0.770716 B\n0.111430 0.163231 0.729284 B\n0.651089 0.547528 0.643138 B\n0.151089 0.452472 0.856862 B\n0.348911 0.452472 0.356862 B\n0.848911 0.547528 0.143138 B\n0.551242 0.208378 0.750552 B\n0.051242 0.791622 0.749448 B\n0.448758 0.791622 0.249448 B\n0.948758 0.208378 0.250552 B\n0.288742 0.909839 0.557782 Pb\n0.788742 0.090161 0.942218 Pb\n0.711258 0.090161 0.442218 Pb\n0.211258 0.909839 0.057782 Pb\n0.242815 0.508032 0.746652 O\n0.742815 0.491968 0.753348 O\n0.757185 0.491968 0.253348 O\n0.257185 0.508032 0.246652 O\n0.152520 0.837135 0.427769 O\n0.652520 0.162865 0.072231 O\n0.847480 0.162865 0.572231 O\n0.347480 0.837135 0.927769 O\n0.372654 0.231182 0.373553 O\n0.872654 0.768818 0.126447 O\n0.627346 0.768818 0.626447 O\n0.127346 0.231182 0.873553 O\n0.563283 0.418023 0.717039 O\n0.063283 0.581977 0.782961 O\n0.436717 0.581977 0.282961 O\n0.936717 0.418023 0.217039 O\n0.191928 0.252435 0.606058 O\n0.691928 0.747565 0.893942 O\n0.808072 0.747565 0.393942 O\n0.308072 0.252435 0.106058 O\n0.625076 0.070335 0.726582 O\n0.125076 0.929665 0.773418 O\n0.374924 0.929665 0.273418 O\n0.874924 0.070335 0.226582 O\n0.487750 0.224994 0.153287 O\n0.987750 0.775006 0.346713 O\n0.512250 0.775006 0.846713 O\n0.012250 0.224994 0.653287 O\n0.457593 0.130607 0.817265 O\n0.957593 0.869393 0.682735 O\n0.542407 0.869393 0.182735 O\n0.042407 0.130607 0.317265 O\n0.326184 0.500331 0.509847 O\n0.826184 0.499669 0.990153 O\n0.673816 0.499669 0.490153 O\n0.173816 0.500331 0.009847 O\n",
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"elements": [
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],
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"formula_full": "Na4 B20 Pb4 O36",
"formula_reduced": "NaB5PbO9",
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"energy_uncorrected": -478.57525974,
"band_gap": 4.586,
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"updated_at": "2021-11-28T01:35:57.091000Z",
"spacegroup": 14
},
{
"id": "mp-781593",
"created_at": "2022-09-04T14:42:57.486370Z",
"structure_string": "Li4 Co5 Te3 O16\n1.0\n6.170397 0.000000 0.000000\n-3.083182 -5.366551 0.000000\n-0.296987 0.096495 -9.858240\nLi Co Te O\n4 5 3 16\ndirect\n0.676386 0.331809 0.130979 Li\n0.039222 0.020818 0.011740 Li\n0.019221 0.011985 0.492754 Li\n0.355090 0.674688 0.596734 Li\n0.644662 0.329323 0.480482 Co\n0.337913 0.167405 0.783473 Co\n0.296150 0.650494 0.027947 Co\n0.159371 0.824798 0.286940 Co\n0.161560 0.333734 0.285745 Co\n0.830771 0.662900 0.785074 Te\n0.832515 0.169387 0.783411 Te\n0.653462 0.827399 0.283518 Te\n0.821728 0.684937 0.399880 O\n0.971889 0.474910 0.667460 O\n0.690533 0.331847 0.898655 O\n0.982611 0.002437 0.678137 O\n0.968647 0.985980 0.188433 O\n0.820235 0.141050 0.396758 O\n0.522307 0.488720 0.669816 O\n0.530001 0.033563 0.672424 O\n0.695736 0.860225 0.895372 O\n0.312669 0.176775 0.391898 O\n0.490024 0.961265 0.162915 O\n0.496020 0.530016 0.164002 O\n0.356274 0.676431 0.396007 O\n0.153902 0.838490 0.898132 O\n0.037832 0.498165 0.171083 O\n0.143267 0.310746 0.892389 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-Li-O-Te",
"density": 4.889498422943387,
"density_atomic": 0.08577293601899405,
"volume": 326.4432966804298,
"volume_molar": 7.0210267241713895,
"formula_full": "Li4 Co5 Te3 O16",
"formula_reduced": "Li4Co5Te3O16",
"formula_anonymous": "A3B4C5D16",
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"updated_at": "2021-11-28T01:36:00.536000Z",
"spacegroup": 1
},
{
"id": "mp-1216341",
"created_at": "2022-09-04T14:42:57.489911Z",
"structure_string": "Zn9 Si2 Te3 P4 Pb9 O42\n1.0\n-4.278911 7.411290 0.000000\n-4.283573 -7.413982 -5.263790\n-4.278530 -7.411071 10.519402\nZn Si Te P Pb O\n9 2 3 4 9 42\ndirect\n0.999778 0.666592 0.082104 Zn\n0.000451 0.331564 0.417320 Zn\n0.999709 0.998920 0.749169 Zn\n0.748293 0.167370 0.832420 Zn\n0.749129 0.833333 0.166667 Zn\n0.748503 0.499297 0.500913 Zn\n0.251567 0.335102 0.916014 Zn\n0.251081 0.000075 0.251229 Zn\n0.251620 0.667747 0.584164 Zn\n0.666973 0.404755 0.929383 Si\n0.332835 0.261912 0.403950 Si\n0.999966 0.333333 0.666667 Te\n0.000194 0.000311 0.000110 Te\n0.999773 0.666356 0.333223 Te\n0.666391 0.070501 0.262722 P\n0.666675 0.736934 0.595870 P\n0.333167 0.596166 0.070611 P\n0.333872 0.929732 0.737464 P\n0.592330 0.068884 0.530297 Pb\n0.598586 0.725125 0.866600 Pb\n0.596427 0.397025 0.198707 Pb\n0.006861 0.941541 0.466734 Pb\n0.993149 0.597783 0.803036 Pb\n0.000695 0.269642 0.134626 Pb\n0.406365 0.004395 0.000425 Pb\n0.401545 0.662272 0.332908 Pb\n0.404144 0.333333 0.666667 Pb\n0.666365 0.639325 0.693557 O\n0.667089 0.299678 0.034158 O\n0.666133 0.972970 0.359979 O\n0.333483 0.027342 0.639776 O\n0.333185 0.693697 0.973354 O\n0.333252 0.366988 0.299176 O\n0.475675 0.736126 0.538724 O\n0.466820 0.404164 0.869118 O\n0.475524 0.069734 0.204679 O\n0.800077 0.901439 0.622044 O\n0.806140 0.578534 0.955364 O\n0.798663 0.235906 0.288159 O\n0.723426 0.685917 0.513400 O\n0.727453 0.351441 0.842615 O\n0.725381 0.020249 0.180595 O\n0.200825 0.930541 0.794609 O\n0.201110 0.596932 0.128655 O\n0.193538 0.262503 0.464215 O\n0.524109 0.980749 0.819934 O\n0.524537 0.646418 0.152738 O\n0.533397 0.315226 0.490718 O\n0.276593 0.765227 0.711290 O\n0.274597 0.430761 0.045174 O\n0.272242 0.088133 0.377969 O\n0.122596 0.200504 0.705362 O\n0.126391 0.870237 0.041266 O\n0.122088 0.533503 0.372394 O\n0.784866 0.178878 0.695653 O\n0.784690 0.848055 0.029698 O\n0.783171 0.514058 0.362503 O\n0.092631 0.739643 0.475564 O\n0.090248 0.405613 0.809026 O\n0.092867 0.074329 0.142504 O\n0.216731 0.466163 0.627971 O\n0.216191 0.133163 0.960940 O\n0.214888 0.796430 0.292067 O\n0.877423 0.927024 0.857769 O\n0.876034 0.592338 0.190829 O\n0.875609 0.261053 0.524308 O\n0.910335 0.487789 0.637680 O\n0.906610 0.152609 0.970830 O\n0.906937 0.818611 0.303636 O\n",
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"elements": [
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],
"chemical_system": "O-P-Pb-Si-Te-Zn",
"density": 6.115393309632211,
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"volume": 1001.5059062761493,
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"formula_full": "Zn9 Si2 Te3 P4 Pb9 O42",
"formula_reduced": "Zn9Si2Te3P4(Pb3O14)3",
"formula_anonymous": "A2B3C4D9E9F42",
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"updated_at": "2021-11-28T01:35:57.342000Z",
"spacegroup": 5
}
]
}