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{
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"results": [
{
"id": "mp-775933",
"created_at": "2022-09-04T14:43:10.116950Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n12.953105 0.000000 0.000000\n0.000000 5.132280 0.000000\n0.000000 4.686240 7.956520\nLi Mn P O\n4 4 8 28\ndirect\n0.826154 0.931271 0.357343 Li\n0.326154 0.068729 0.142657 Li\n0.673846 0.931271 0.857343 Li\n0.173846 0.068729 0.642657 Li\n0.641804 0.623353 0.654183 Mn\n0.141804 0.376647 0.845817 Mn\n0.858196 0.623353 0.154183 Mn\n0.358196 0.376647 0.345817 Mn\n0.022475 0.088426 0.203632 P\n0.691848 0.235853 0.055843 P\n0.191848 0.764147 0.444157 P\n0.522475 0.911574 0.296368 P\n0.477525 0.088426 0.703632 P\n0.808152 0.235853 0.555843 P\n0.308152 0.764147 0.944157 P\n0.977525 0.911574 0.796368 P\n0.779398 0.954983 0.549286 O\n0.763123 0.296096 0.168907 O\n0.027978 0.721180 0.733034 O\n0.439374 0.052112 0.352733 O\n0.682971 0.527069 0.882280 O\n0.107545 0.257287 0.073039 O\n0.577891 0.191490 0.135448 O\n0.077891 0.808510 0.364552 O\n0.607545 0.742713 0.426961 O\n0.182971 0.472931 0.617720 O\n0.939374 0.947888 0.147267 O\n0.527978 0.278820 0.766966 O\n0.279398 0.045017 0.950714 O\n0.263123 0.703904 0.331093 O\n0.736877 0.296096 0.668907 O\n0.720602 0.954983 0.049286 O\n0.472022 0.721180 0.233034 O\n0.060626 0.052112 0.852733 O\n0.817029 0.527069 0.382280 O\n0.392455 0.257287 0.573039 O\n0.922109 0.191490 0.635448 O\n0.422109 0.808510 0.864552 O\n0.892455 0.742713 0.926961 O\n0.317029 0.472931 0.117720 O\n0.560626 0.947888 0.647267 O\n0.972022 0.278820 0.266966 O\n0.236877 0.703904 0.831093 O\n0.220602 0.045017 0.450714 O\n",
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"elements": [
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"Mn",
"P",
"O"
],
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"density_atomic": 0.08318505147649562,
"volume": 528.9411885792057,
"volume_molar": 7.239450662240185,
"formula_full": "Li4 Mn4 P8 O28",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -338.55240742,
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"updated_at": "2021-11-28T01:36:05.852000Z",
"spacegroup": 14
},
{
"id": "mp-1199438",
"created_at": "2022-09-04T14:45:24.687375Z",
"structure_string": "Na4 Fe4 P8 O24 F8\n1.0\n14.407971 0.000000 0.000000\n0.000000 6.552926 0.000000\n0.000000 0.692472 6.530141\nNa Fe P O F\n4 4 8 24 8\ndirect\n0.423469 0.689927 0.495606 Na\n0.923469 0.310073 0.004394 Na\n0.576531 0.310073 0.504394 Na\n0.076531 0.689927 0.995606 Na\n0.608914 0.729258 0.135131 Fe\n0.108914 0.270742 0.364869 Fe\n0.391086 0.270742 0.864869 Fe\n0.891086 0.729258 0.635131 Fe\n0.655387 0.770825 0.631139 P\n0.155387 0.229175 0.868861 P\n0.344613 0.229175 0.368861 P\n0.844613 0.770825 0.131139 P\n0.393634 0.754990 0.980604 P\n0.893634 0.245010 0.519396 P\n0.606366 0.245010 0.019396 P\n0.106366 0.754990 0.480604 P\n0.467659 0.740448 0.149390 O\n0.967659 0.259552 0.350610 O\n0.532341 0.259552 0.850610 O\n0.032341 0.740448 0.649390 O\n0.382950 0.965357 0.861594 O\n0.882950 0.034643 0.638406 O\n0.617050 0.034643 0.138406 O\n0.117050 0.965357 0.361594 O\n0.601613 0.746593 0.830657 O\n0.101613 0.253407 0.669343 O\n0.398387 0.253407 0.169343 O\n0.898387 0.746593 0.330657 O\n0.398972 0.586179 0.837705 O\n0.898972 0.413821 0.662295 O\n0.601028 0.413821 0.162295 O\n0.101028 0.586179 0.337705 O\n0.754725 0.698134 0.643784 O\n0.254725 0.301866 0.856216 O\n0.245275 0.301866 0.356216 O\n0.745275 0.698134 0.143784 O\n0.598126 0.689793 0.459145 O\n0.098126 0.310207 0.040855 O\n0.401874 0.310207 0.540855 O\n0.901874 0.689793 0.959145 O\n0.339334 0.986469 0.430343 F\n0.839334 0.013531 0.069657 F\n0.660666 0.013531 0.569657 F\n0.160666 0.986469 0.930343 F\n0.300150 0.713037 0.107603 F\n0.800150 0.286963 0.392397 F\n0.699850 0.286963 0.892397 F\n0.199850 0.713037 0.607603 F\n",
"nsites": 48,
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"elements": [
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"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Na-O-P",
"density": 2.9602367578155846,
"density_atomic": 0.0778539387918347,
"volume": 616.5391339844995,
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"formula_full": "Na4 Fe4 P8 O24 F8",
"formula_reduced": "NaFeP2(O3F)2",
"formula_anonymous": "ABC2D2E6",
"energy": -341.85992042,
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"updated_at": "2021-11-28T01:37:07.263000Z",
"spacegroup": 14
},
{
"id": "mp-570394",
"created_at": "2022-09-04T14:45:54.745579Z",
"structure_string": "Pr12 Ni12 Sb36\n1.0\n6.281396 0.000000 0.000000\n0.000000 12.703795 0.000000\n0.000000 0.000000 18.574082\nPr Ni Sb\n12 12 36\ndirect\n0.972282 0.700741 0.583586 Pr\n0.027718 0.299259 0.083586 Pr\n0.527718 0.700741 0.416414 Pr\n0.472282 0.299259 0.916414 Pr\n0.440881 0.694511 0.750000 Pr\n0.059119 0.694511 0.250000 Pr\n0.527718 0.700741 0.083586 Pr\n0.027718 0.299259 0.416414 Pr\n0.559119 0.305489 0.250000 Pr\n0.940881 0.305489 0.750000 Pr\n0.472282 0.299259 0.583586 Pr\n0.972282 0.700741 0.916414 Pr\n0.172944 0.099061 0.675899 Ni\n0.327056 0.099061 0.175899 Ni\n0.250000 0.897676 0.500000 Ni\n0.827056 0.900938 0.324101 Ni\n0.827056 0.900938 0.175899 Ni\n0.327056 0.099061 0.324101 Ni\n0.672944 0.900938 0.824101 Ni\n0.672944 0.900938 0.675899 Ni\n0.172944 0.099061 0.824101 Ni\n0.750000 0.102324 0.000000 Ni\n0.250000 0.897676 0.000000 Ni\n0.750000 0.102324 0.500000 Ni\n0.526711 0.224161 0.415836 Sb\n0.555369 0.780082 0.250000 Sb\n0.795434 0.503523 0.334015 Sb\n0.958874 0.974232 0.586705 Sb\n0.316087 0.943102 0.750000 Sb\n0.816087 0.056898 0.750000 Sb\n0.055369 0.219918 0.250000 Sb\n0.944631 0.780082 0.750000 Sb\n0.183913 0.943102 0.250000 Sb\n0.683913 0.056898 0.250000 Sb\n0.973289 0.224161 0.915836 Sb\n0.704566 0.503523 0.665985 Sb\n0.295434 0.496477 0.165985 Sb\n0.750000 0.496262 0.000000 Sb\n0.458874 0.025768 0.586705 Sb\n0.750000 0.496262 0.500000 Sb\n0.444631 0.219918 0.750000 Sb\n0.026711 0.775839 0.415836 Sb\n0.458874 0.025768 0.913295 Sb\n0.204566 0.496477 0.665985 Sb\n0.795434 0.503523 0.165985 Sb\n0.250000 0.503738 0.000000 Sb\n0.704566 0.503523 0.834015 Sb\n0.958874 0.974232 0.913295 Sb\n0.026711 0.775839 0.084164 Sb\n0.541126 0.974232 0.086705 Sb\n0.541126 0.974232 0.413295 Sb\n0.526711 0.224161 0.084164 Sb\n0.041126 0.025768 0.086705 Sb\n0.204566 0.496477 0.834015 Sb\n0.041126 0.025768 0.413295 Sb\n0.295434 0.496477 0.334015 Sb\n0.973289 0.224161 0.584164 Sb\n0.250000 0.503738 0.500000 Sb\n0.473289 0.775839 0.915836 Sb\n0.473289 0.775839 0.584164 Sb\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Pr",
"Ni",
"Sb"
],
"chemical_system": "Ni-Pr-Sb",
"density": 7.59434530659031,
"density_atomic": 0.040481280467929454,
"volume": 1482.1665546754107,
"volume_molar": 14.876359370032597,
"formula_full": "Pr12 Ni12 Sb36",
"formula_reduced": "PrNiSb3",
"formula_anonymous": "ABC3",
"energy": -319.56601826,
"energy_per_atom": -5.326100304333334,
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"updated_at": "2021-11-28T01:37:09.908000Z",
"spacegroup": 57
},
{
"id": "mp-1199099",
"created_at": "2022-09-04T14:42:51.099428Z",
"structure_string": "Cu3 P4 H24 C6 N2 O16\n1.0\n7.359763 0.139573 -1.820350\n-2.892184 7.229105 -2.539164\n-0.031221 -0.100297 10.277815\nCu P H C N O\n3 4 24 6 2 16\ndirect\n0.500000 0.500000 0.000000 Cu\n0.631527 0.919742 0.938110 Cu\n0.368473 0.080258 0.061890 Cu\n0.453970 0.113622 0.763957 P\n0.546030 0.886378 0.236043 P\n0.896680 0.727503 0.865039 P\n0.103320 0.272497 0.134961 P\n0.774596 0.552953 0.230952 H\n0.225404 0.447047 0.769048 H\n0.762162 0.370136 0.099144 H\n0.237838 0.629864 0.900856 H\n0.030747 0.783223 0.445721 H\n0.969253 0.216777 0.554279 H\n0.839995 0.822818 0.389428 H\n0.160005 0.177182 0.610572 H\n0.697038 0.443986 0.784113 H\n0.302962 0.556014 0.215887 H\n0.792486 0.163757 0.790864 H\n0.207514 0.836243 0.209136 H\n0.637432 0.028327 0.603081 H\n0.362568 0.971673 0.396919 H\n0.854588 0.787558 0.641581 H\n0.145412 0.212442 0.358419 H\n0.967060 0.993353 0.806429 H\n0.032940 0.006647 0.193571 H\n0.517711 0.699293 0.520406 H\n0.482289 0.300707 0.479594 H\n0.500655 0.596614 0.649397 H\n0.499345 0.403386 0.350603 H\n0.360335 0.736613 0.622877 H\n0.639665 0.263387 0.377123 H\n0.655049 0.050620 0.717666 C\n0.344951 0.949380 0.282334 C\n0.851119 0.856875 0.751449 C\n0.148881 0.143125 0.248551 C\n0.498908 0.717704 0.626332 C\n0.501092 0.282296 0.373668 C\n0.661752 0.882537 0.741554 N\n0.338248 0.117463 0.258446 N\n0.442901 0.040218 0.886341 O\n0.557099 0.959782 0.113659 O\n0.685140 0.445205 0.135279 O\n0.314860 0.554795 0.864721 O\n0.890676 0.722001 0.391879 O\n0.109324 0.277999 0.608121 O\n0.268768 0.023920 0.631336 O\n0.731232 0.976080 0.368664 O\n0.529323 0.328015 0.829071 O\n0.470677 0.671985 0.170929 O\n0.781435 0.766191 0.969208 O\n0.218565 0.233809 0.030792 O\n0.113389 0.780969 0.937903 O\n0.886611 0.219031 0.062097 O\n0.802835 0.514561 0.757685 O\n0.197165 0.485439 0.242315 O\n",
"nsites": 55,
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"elements": [
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"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-P",
"density": 2.104680849299869,
"density_atomic": 0.10033334172851929,
"volume": 548.1727116078553,
"volume_molar": 6.002133145624346,
"formula_full": "Cu3 P4 H24 C6 N2 O16",
"formula_reduced": "Cu3P4H24C6(NO8)2",
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"energy": -324.37088961,
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"updated_at": "2021-11-28T01:35:53.020000Z",
"spacegroup": 2
},
{
"id": "mp-761010",
"created_at": "2022-09-04T14:45:06.976871Z",
"structure_string": "Ti4 P8 O28\n1.0\n5.203053 0.000000 0.000000\n0.000000 8.806129 0.000000\n0.000000 5.908577 11.881297\nTi P O\n4 8 28\ndirect\n0.259959 0.726659 0.536928 Ti\n0.759959 0.273341 0.963072 Ti\n0.240041 0.726659 0.036928 Ti\n0.740041 0.273341 0.463072 Ti\n0.744123 0.841569 0.639773 P\n0.272221 0.315042 0.113483 P\n0.244123 0.158431 0.860227 P\n0.227779 0.315042 0.613483 P\n0.772221 0.684958 0.386517 P\n0.755877 0.841569 0.139773 P\n0.727779 0.684958 0.886517 P\n0.255877 0.158431 0.360227 P\n0.481540 0.760669 0.643425 O\n0.963709 0.740935 0.621543 O\n0.766818 0.518546 0.877682 O\n0.545431 0.298120 0.078806 O\n0.220849 0.164570 0.238003 O\n0.072603 0.284258 0.041152 O\n0.244482 0.971816 0.442734 O\n0.266818 0.481454 0.622318 O\n0.463709 0.259065 0.878457 O\n0.981540 0.239331 0.856575 O\n0.744482 0.028184 0.057266 O\n0.954569 0.298120 0.578806 O\n0.572603 0.715742 0.458848 O\n0.720849 0.835430 0.261997 O\n0.279151 0.164570 0.738003 O\n0.427397 0.284258 0.541152 O\n0.045431 0.701880 0.421194 O\n0.255518 0.971816 0.942734 O\n0.018460 0.760669 0.143425 O\n0.536291 0.740935 0.121543 O\n0.733182 0.518546 0.377682 O\n0.755518 0.028184 0.557266 O\n0.927397 0.715742 0.958848 O\n0.779151 0.835430 0.761997 O\n0.454569 0.701880 0.921194 O\n0.233182 0.481454 0.122318 O\n0.036291 0.259065 0.378457 O\n0.518460 0.239331 0.356575 O\n",
"nsites": 40,
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"volume": 544.3862471590412,
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"formula_full": "Ti4 P8 O28",
"formula_reduced": "TiP2O7",
"formula_anonymous": "AB2C7",
"energy": -331.89392139,
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"updated_at": "2021-11-28T01:36:52.537000Z",
"spacegroup": 14
},
{
"id": "mp-26837",
"created_at": "2022-09-04T14:39:10.281229Z",
"structure_string": "Li4 Mo4 P8 O28\n1.0\n8.456977 0.000000 0.000000\n0.000000 6.900095 0.000000\n0.000000 2.672759 9.134776\nLi Mo P O\n4 4 8 28\ndirect\n0.898486 0.769210 0.565962 Li\n0.601514 0.769210 0.065962 Li\n0.398486 0.230790 0.934038 Li\n0.101514 0.230790 0.434038 Li\n0.223716 0.717677 0.993421 Mo\n0.276284 0.717677 0.493421 Mo\n0.723716 0.282323 0.506579 Mo\n0.776284 0.282323 0.006579 Mo\n0.536540 0.051551 0.286959 P\n0.963460 0.051551 0.786959 P\n0.413839 0.451419 0.295397 P\n0.913839 0.548581 0.204603 P\n0.463460 0.948449 0.713041 P\n0.036540 0.948449 0.213041 P\n0.586161 0.548581 0.704603 P\n0.086161 0.451419 0.795397 P\n0.588189 0.082055 0.125366 O\n0.948718 0.146562 0.159875 O\n0.673730 0.074018 0.386182 O\n0.400519 0.221612 0.284241 O\n0.411811 0.917945 0.874634 O\n0.051282 0.853438 0.840125 O\n0.326270 0.925982 0.613818 O\n0.599481 0.778388 0.715759 O\n0.088189 0.917945 0.374634 O\n0.448718 0.853438 0.340125 O\n0.173730 0.925982 0.113818 O\n0.900519 0.778388 0.215759 O\n0.087629 0.590425 0.637210 O\n0.232451 0.473004 0.886820 O\n0.928531 0.473658 0.865158 O\n0.428531 0.526342 0.634842 O\n0.732451 0.526996 0.613180 O\n0.587629 0.409575 0.862790 O\n0.412371 0.590425 0.137210 O\n0.267549 0.473004 0.386820 O\n0.571469 0.473658 0.365158 O\n0.071469 0.526342 0.134842 O\n0.767549 0.526996 0.113180 O\n0.912371 0.409575 0.362790 O\n0.099481 0.221612 0.784241 O\n0.826270 0.074018 0.886182 O\n0.551282 0.146562 0.659875 O\n0.911811 0.082055 0.625366 O\n",
"nsites": 44,
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"elements": [
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"P",
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],
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"volume": 533.0502136679495,
"volume_molar": 7.295689588310154,
"formula_full": "Li4 Mo4 P8 O28",
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"updated_at": "2021-11-28T01:34:31.743000Z",
"spacegroup": 14
},
{
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