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{
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"results": [
{
"id": "mp-1147728",
"created_at": "2022-09-04T14:44:22.128866Z",
"structure_string": "Li32 Zn8 P16 S64\n1.0\n25.597615 0.000000 0.000000\n0.000000 10.065292 0.000000\n0.000000 2.643365 9.826307\nLi Zn P S\n32 8 16 64\ndirect\n0.299140 0.867585 0.881694 Li\n0.298875 0.382817 0.372344 Li\n0.051897 0.883294 0.869857 Li\n0.045349 0.372138 0.387516 Li\n0.796533 0.871510 0.885820 Li\n0.801851 0.382139 0.371341 Li\n0.545696 0.390321 0.379747 Li\n0.199502 0.113254 0.632147 Li\n0.947468 0.618779 0.130432 Li\n0.701484 0.112230 0.623214 Li\n0.449105 0.623991 0.124683 Li\n0.452287 0.125396 0.629551 Li\n0.298516 0.112230 0.123214 Li\n0.052532 0.618779 0.630432 Li\n0.800498 0.113254 0.132147 Li\n0.550895 0.623991 0.624683 Li\n0.547713 0.125396 0.129551 Li\n0.198149 0.382139 0.871341 Li\n0.203467 0.871510 0.385820 Li\n0.954651 0.372138 0.887516 Li\n0.948103 0.883294 0.369857 Li\n0.701125 0.382817 0.872344 Li\n0.700860 0.867585 0.381694 Li\n0.454304 0.390321 0.879747 Li\n0.339059 0.239332 0.761722 Li\n0.085426 0.736756 0.263665 Li\n0.836148 0.238341 0.763866 Li\n0.589697 0.245091 0.760171 Li\n0.163852 0.238341 0.263866 Li\n0.914574 0.736756 0.763665 Li\n0.660941 0.239332 0.261722 Li\n0.410303 0.245091 0.260171 Li\n0.548843 0.875048 0.881612 Zn\n0.203821 0.626433 0.115447 Zn\n0.953662 0.125280 0.615423 Zn\n0.702146 0.623987 0.120057 Zn\n0.297854 0.623987 0.620057 Zn\n0.046338 0.125280 0.115423 Zn\n0.796179 0.626433 0.615447 Zn\n0.451157 0.875048 0.381612 Zn\n0.172643 0.492441 0.493069 P\n0.170879 0.004175 0.007642 P\n0.921013 0.504745 0.509020 P\n0.922859 0.992830 0.991136 P\n0.673460 0.492516 0.489835 P\n0.669621 0.998483 0.004071 P\n0.421999 0.507597 0.502853 P\n0.421711 0.000864 0.004106 P\n0.326540 0.492516 0.989835 P\n0.330379 0.998483 0.504071 P\n0.078987 0.504745 0.009020 P\n0.077141 0.992830 0.491136 P\n0.827357 0.492441 0.993069 P\n0.829121 0.004175 0.507642 P\n0.578001 0.507597 0.002853 P\n0.578289 0.000864 0.504106 P\n0.203714 0.839382 0.950039 S\n0.209370 0.330361 0.444834 S\n0.960635 0.832570 0.942519 S\n0.951986 0.338772 0.449829 S\n0.704096 0.835464 0.949014 S\n0.709718 0.330158 0.441259 S\n0.459560 0.841072 0.951639 S\n0.453821 0.342575 0.445884 S\n0.291999 0.553135 0.149213 S\n0.295615 0.049241 0.666485 S\n0.041833 0.550000 0.170929 S\n0.042399 0.056607 0.648294 S\n0.791706 0.555219 0.149584 S\n0.793490 0.050612 0.670839 S\n0.542230 0.557437 0.158808 S\n0.543579 0.054382 0.671860 S\n0.208294 0.555219 0.649584 S\n0.206510 0.050612 0.170839 S\n0.958167 0.550000 0.670929 S\n0.957601 0.056607 0.148294 S\n0.708001 0.553135 0.649213 S\n0.704385 0.049241 0.166485 S\n0.457770 0.557437 0.658808 S\n0.456421 0.054382 0.171860 S\n0.290282 0.330158 0.941259 S\n0.295904 0.835464 0.449014 S\n0.048014 0.338772 0.949829 S\n0.039365 0.832570 0.442519 S\n0.790630 0.330361 0.944834 S\n0.796286 0.839382 0.450039 S\n0.546179 0.342575 0.945884 S\n0.540440 0.841072 0.451639 S\n0.176455 0.666363 0.323212 S\n0.170522 0.163765 0.840645 S\n0.920125 0.664606 0.342235 S\n0.926871 0.167608 0.822521 S\n0.671012 0.662406 0.323873 S\n0.676634 0.163038 0.834726 S\n0.418475 0.674670 0.333659 S\n0.428244 0.173230 0.842204 S\n0.328988 0.662406 0.823873 S\n0.323366 0.163038 0.334726 S\n0.079875 0.664606 0.842235 S\n0.073129 0.167608 0.322521 S\n0.823545 0.666363 0.823212 S\n0.829478 0.163765 0.340645 S\n0.581525 0.674670 0.833659 S\n0.571756 0.173230 0.342204 S\n0.344248 0.446226 0.557966 S\n0.348227 0.936824 0.056646 S\n0.098682 0.442087 0.553940 S\n0.093257 0.943365 0.063561 S\n0.843353 0.444639 0.565276 S\n0.849090 0.940329 0.052679 S\n0.598431 0.441167 0.557323 S\n0.592987 0.945000 0.056781 S\n0.156647 0.444639 0.065276 S\n0.150910 0.940329 0.552679 S\n0.901318 0.442087 0.053940 S\n0.906743 0.943365 0.563561 S\n0.655752 0.446226 0.057966 S\n0.651773 0.936824 0.556646 S\n0.401569 0.441167 0.057323 S\n0.407013 0.945000 0.556781 S\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.1599365669117545,
"density_atomic": 0.04739854782777232,
"volume": 2531.7231328696566,
"volume_molar": 12.70532755957438,
"formula_full": "Li32 Zn8 P16 S64",
"formula_reduced": "Li4Zn(PS4)2",
"formula_anonymous": "AB2C4D8",
"energy": -550.80112425,
"energy_per_atom": -4.5900093687500005,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -518.60912425,
"band_gap": 2.6651,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0130188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.117000Z",
"spacegroup": 7
},
{
"id": "mp-26705",
"created_at": "2022-09-04T14:45:21.490232Z",
"structure_string": "Li6 Cr4 P6 O24\n1.0\n4.377074 7.178501 0.000000\n-4.377074 7.178501 0.000000\n0.000000 4.788900 7.103843\nLi Cr P O\n6 4 6 24\ndirect\n0.157517 0.236979 0.359464 Li\n0.842483 0.763021 0.640536 Li\n0.000000 0.500000 0.000000 Li\n0.763021 0.842483 0.140536 Li\n0.500000 0.000000 0.500000 Li\n0.236979 0.157517 0.859464 Li\n0.858329 0.365887 0.851170 Cr\n0.365887 0.858329 0.351170 Cr\n0.634113 0.141671 0.648830 Cr\n0.141671 0.634113 0.148830 Cr\n0.043078 0.956922 0.750000 P\n0.255188 0.447514 0.531754 P\n0.744812 0.552486 0.468246 P\n0.956922 0.043078 0.250000 P\n0.447514 0.255188 0.031754 P\n0.552486 0.744812 0.968246 P\n0.318927 0.617426 0.464616 O\n0.556666 0.904741 0.770688 O\n0.873514 0.982394 0.705348 O\n0.982394 0.873514 0.205348 O\n0.017606 0.126486 0.794652 O\n0.126486 0.017606 0.294652 O\n0.443334 0.095259 0.229312 O\n0.249834 0.407427 0.070723 O\n0.452209 0.188576 0.889516 O\n0.617426 0.318927 0.964616 O\n0.053003 0.770660 0.922022 O\n0.547791 0.811424 0.110484 O\n0.407427 0.249834 0.570723 O\n0.188576 0.452209 0.389516 O\n0.095259 0.443334 0.729312 O\n0.770660 0.053003 0.422022 O\n0.229340 0.946997 0.577978 O\n0.681073 0.382574 0.535384 O\n0.811424 0.547791 0.610484 O\n0.592573 0.750166 0.429277 O\n0.904741 0.556666 0.270688 O\n0.946997 0.229340 0.077978 O\n0.382574 0.681073 0.035384 O\n0.750166 0.592573 0.929277 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.0481413011781493,
"density_atomic": 0.08960226474222752,
"volume": 446.41728772229243,
"volume_molar": 6.720969360902663,
"formula_full": "Li6 Cr4 P6 O24",
"formula_reduced": "Li3Cr2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -306.79058079,
"energy_per_atom": -7.669764519749999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -282.30658079,
"band_gap": 2.6652,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9990367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.880000Z",
"spacegroup": 15
},
{
"id": "mp-754680",
"created_at": "2022-09-04T14:42:46.598288Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n5.282936 0.000000 0.000000\n0.138790 6.246968 0.000000\n0.269349 1.710288 7.771016\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.566205 0.870150 0.802727 Li\n0.932776 0.630434 0.697295 Li\n0.065332 0.368481 0.301552 Li\n0.432061 0.130354 0.197797 Li\n0.428407 0.410308 0.823773 Mn\n0.069137 0.091698 0.676868 Mn\n0.573186 0.590864 0.177233 Mn\n0.931951 0.907493 0.326699 Fe\n0.430599 0.765272 0.495933 B\n0.926388 0.261562 0.000049 B\n0.072926 0.737643 0.002382 B\n0.571677 0.235532 0.500994 B\n0.330967 0.703624 0.973977 O\n0.921176 0.834070 0.867306 O\n0.035273 0.340220 0.834899 O\n0.169241 0.794825 0.519763 O\n0.576885 0.666244 0.632195 O\n0.543886 0.845072 0.332979 O\n0.463351 0.158331 0.666282 O\n0.419592 0.335538 0.367672 O\n0.829963 0.202924 0.472782 O\n0.964929 0.662252 0.167599 O\n0.075803 0.160302 0.133919 O\n0.668288 0.296805 0.027323 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1316035501918305,
"density_atomic": 0.09358124264870446,
"volume": 256.46165108208527,
"volume_molar": 6.435200676493015,
"formula_full": "Li4 Mn3 Fe1 B4 O12",
"formula_reduced": "Li4Mn3Fe(BO3)4",
"formula_anonymous": "AB3C4D4E12",
"energy": -188.76223316,
"energy_per_atom": -7.865093048333333,
"energy_above_hull": null,
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"energy_uncorrected": -173.25823316,
"band_gap": 2.6652,
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"is_magnetic": true,
"total_magnetization": 19.0006172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.295000Z",
"spacegroup": 1
},
{
"id": "mp-1037922",
"created_at": "2022-09-04T14:41:49.025071Z",
"structure_string": "Mg30 Mn1 Fe1 O32\n1.0\n8.536044 0.000000 0.000000\n0.000000 8.536044 0.000000\n0.000000 0.000000 8.541814\nMg Mn Fe O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.250711 0.250454 Mg\n0.000000 0.250711 0.749546 Mg\n0.000000 0.749289 0.250454 Mg\n0.000000 0.749289 0.749546 Mg\n0.500000 0.249814 0.249899 Mg\n0.500000 0.249814 0.750101 Mg\n0.500000 0.750186 0.249899 Mg\n0.500000 0.750186 0.750101 Mg\n0.250711 0.000000 0.250454 Mg\n0.250711 0.000000 0.749546 Mg\n0.249814 0.500000 0.249899 Mg\n0.249814 0.500000 0.750101 Mg\n0.749289 0.000000 0.250454 Mg\n0.749289 0.000000 0.749546 Mg\n0.750186 0.500000 0.249899 Mg\n0.750186 0.500000 0.750101 Mg\n0.250705 0.250705 0.000000 Mg\n0.250436 0.250436 0.500000 Mg\n0.250705 0.749295 0.000000 Mg\n0.250436 0.749564 0.500000 Mg\n0.749295 0.250705 0.000000 Mg\n0.749564 0.250436 0.500000 Mg\n0.749295 0.749295 0.000000 Mg\n0.749564 0.749564 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Fe\n0.257108 0.000000 0.000000 O\n0.253899 0.000000 0.500000 O\n0.250849 0.500000 0.000000 O\n0.250333 0.500000 0.500000 O\n0.742892 0.000000 0.000000 O\n0.746101 0.000000 0.500000 O\n0.749151 0.500000 0.000000 O\n0.749667 0.500000 0.500000 O\n0.249553 0.249553 0.250075 O\n0.249553 0.249553 0.749925 O\n0.249553 0.750447 0.250075 O\n0.249553 0.750447 0.749925 O\n0.750447 0.249553 0.250075 O\n0.750447 0.249553 0.749925 O\n0.750447 0.750447 0.250075 O\n0.750447 0.750447 0.749925 O\n0.000000 0.000000 0.250775 O\n0.000000 0.000000 0.749225 O\n0.000000 0.500000 0.250644 O\n0.000000 0.500000 0.749356 O\n0.500000 0.000000 0.250644 O\n0.500000 0.000000 0.749356 O\n0.500000 0.500000 0.250183 O\n0.500000 0.500000 0.749817 O\n0.000000 0.257108 0.000000 O\n0.000000 0.253899 0.500000 O\n0.000000 0.742892 0.000000 O\n0.000000 0.746101 0.500000 O\n0.500000 0.250849 0.000000 O\n0.500000 0.250333 0.500000 O\n0.500000 0.749151 0.000000 O\n0.500000 0.749667 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-Mn-O",
"density": 3.60690507378705,
"density_atomic": 0.10282922758793507,
"volume": 622.3911382128198,
"volume_molar": 5.856448503272213,
"formula_full": "Mg30 Mn1 Fe1 O32",
"formula_reduced": "Mg30MnFeO32",
"formula_anonymous": "ABC30D32",
"energy": -413.79251247,
"energy_per_atom": -6.46550800734375,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -387.88451247,
"band_gap": 2.6653,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.0015249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.135000Z",
"spacegroup": 123
},
{
"id": "mp-697313",
"created_at": "2022-09-04T14:44:10.009793Z",
"structure_string": "Al24 Tl10 Cd7 Si24 O96\n1.0\n-17.789954 0.000000 0.000000\n8.890350 15.415303 0.000000\n8.890289 -5.035078 -14.602370\nAl Tl Cd Si O\n24 10 7 24 96\ndirect\n0.238645 0.602020 0.027893 Al\n0.605545 0.967140 0.210281 Al\n0.426652 0.786798 0.397574 Al\n0.894993 0.790122 0.032245 Al\n0.240143 0.137084 0.209906 Al\n0.426598 0.136254 0.029549 Al\n0.743248 0.212956 0.138261 Al\n0.073455 0.601916 0.213173 Al\n0.259797 0.970919 0.397789 Al\n0.109443 0.395073 0.138449 Al\n0.607596 0.138628 0.397569 Al\n0.071967 0.965360 0.862759 Al\n0.924188 0.029321 0.138982 Al\n0.389435 0.860415 0.605291 Al\n0.896685 0.605848 0.861845 Al\n0.746679 0.031180 0.606491 Al\n0.924966 0.394955 0.785138 Al\n0.256236 0.790906 0.863096 Al\n0.575587 0.861051 0.970835 Al\n0.755850 0.860536 0.786835 Al\n0.108987 0.213898 0.969801 Al\n0.576499 0.216194 0.605802 Al\n0.390612 0.031084 0.785635 Al\n0.755190 0.394289 0.968938 Al\n0.989376 0.744682 0.734139 Tl\n0.002394 0.254496 0.250909 Tl\n0.816485 0.157314 0.408001 Tl\n0.498272 0.748934 0.747273 Tl\n0.243921 0.592010 0.837064 Tl\n0.000646 0.251239 0.751108 Tl\n0.248801 0.157832 0.407994 Tl\n0.685661 0.593124 0.837635 Tl\n0.244299 0.151666 0.835808 Tl\n0.501908 0.251446 0.751031 Tl\n0.992050 0.001585 0.994929 Cd\n0.994413 0.491904 0.996848 Cd\n0.504162 0.001520 0.994577 Cd\n0.436222 0.776072 0.222358 Cd\n0.506793 0.001827 0.511696 Cd\n0.439827 0.160629 0.219054 Cd\n0.061629 0.775504 0.221756 Cd\n0.428142 0.789927 0.034275 Si\n0.243890 0.603130 0.209708 Si\n0.605605 0.967001 0.396214 Si\n0.242414 0.137504 0.032345 Si\n0.071142 0.965520 0.210134 Si\n0.894583 0.603814 0.032586 Si\n0.931280 0.395154 0.141977 Si\n0.605129 0.137883 0.209988 Si\n0.429420 0.139594 0.395900 Si\n0.747549 0.036624 0.144195 Si\n0.255795 0.790151 0.396402 Si\n0.896057 0.790472 0.860950 Si\n0.105795 0.209562 0.143850 Si\n0.748601 0.211225 0.604007 Si\n0.255455 0.965113 0.860540 Si\n0.568454 0.857513 0.604742 Si\n0.392804 0.855225 0.790506 Si\n0.068808 0.604456 0.859171 Si\n0.105838 0.395430 0.961518 Si\n0.935500 0.037832 0.789846 Si\n0.752682 0.856051 0.963846 Si\n0.394149 0.039083 0.604553 Si\n0.752424 0.397568 0.789200 Si\n0.566097 0.210528 0.962228 Si\n0.338447 0.687113 0.018999 O\n0.067102 0.407111 0.026472 O\n0.631744 0.971590 0.041388 O\n0.498182 0.783963 0.005378 O\n0.500296 0.847838 0.146978 O\n0.292675 0.640773 0.146264 O\n0.222185 0.504890 0.214467 O\n0.868607 0.959487 0.028951 O\n0.070072 0.159612 0.041470 O\n0.337287 0.685592 0.307006 O\n0.632647 0.981731 0.320195 O\n0.220010 0.213336 0.001740 O\n0.508694 0.856087 0.358459 O\n0.333088 0.151133 0.021149 O\n0.869870 0.681112 0.021250 O\n0.712453 0.999087 0.494397 O\n0.002951 0.996182 0.217153 O\n0.623934 0.962976 0.595568 O\n0.295093 0.152127 0.145101 O\n0.788149 0.505682 0.001555 O\n0.000210 0.853627 0.152855 O\n0.162764 0.983317 0.313903 O\n0.991262 0.640181 0.143892 O\n0.618284 0.159436 0.028523 O\n0.877907 0.405418 0.037304 O\n0.507353 0.152465 0.150159 O\n0.338738 0.151457 0.319090 O\n0.841185 0.319637 0.153023 O\n0.556797 0.032770 0.157074 O\n0.132165 0.596369 0.157940 O\n0.502790 0.154018 0.356634 O\n0.711571 0.213029 0.217987 O\n0.206032 0.853134 0.357705 O\n0.000549 0.494775 0.217411 O\n0.880634 0.971056 0.838953 O\n0.496201 0.214370 0.493578 O\n0.786645 0.780323 0.788232 O\n0.631150 0.151126 0.312542 O\n0.163165 0.692672 0.314573 O\n0.007185 0.362802 0.153031 O\n0.791299 0.144283 0.153306 O\n0.723746 0.010360 0.222173 O\n0.368200 0.842451 0.403755 O\n0.557158 0.024465 0.401704 O\n0.832442 0.019797 0.155344 O\n0.132626 0.310982 0.154017 O\n0.988413 0.847780 0.843231 O\n0.277440 0.786174 0.494542 O\n0.725394 0.213967 0.502506 O\n0.007610 0.145773 0.153460 O\n0.865021 0.685824 0.850293 O\n0.171877 0.986322 0.850643 O\n0.431995 0.973187 0.593307 O\n0.632395 0.161409 0.591059 O\n0.281756 0.002897 0.787865 O\n0.202704 0.855343 0.843336 O\n0.994323 0.640038 0.841570 O\n0.833604 0.312245 0.677844 O\n0.365244 0.843922 0.688600 O\n0.209819 0.212453 0.222625 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"structure_string": "Mo4 P8 O30\n1.0\n6.832813 0.000000 0.000000\n0.000000 8.496096 0.000000\n0.000000 3.072524 10.674692\nMo P O\n4 8 30\ndirect\n0.999175 0.202868 0.348215 Mo\n0.498182 0.797461 0.152613 Mo\n0.501818 0.797461 0.652613 Mo\n0.000825 0.202868 0.848215 Mo\n0.309950 0.185401 0.100939 P\n0.807723 0.816974 0.399140 P\n0.192277 0.816974 0.899140 P\n0.690050 0.185401 0.600939 P\n0.637249 0.413886 0.126871 P\n0.133477 0.581012 0.377435 P\n0.866523 0.581012 0.877435 P\n0.362751 0.413886 0.626871 P\n0.921827 0.973387 0.340380 O\n0.421113 0.027076 0.159961 O\n0.578887 0.027076 0.659961 O\n0.078173 0.973387 0.840380 O\n0.777840 0.194825 0.473919 O\n0.275790 0.806318 0.027881 O\n0.724210 0.806318 0.527881 O\n0.222160 0.194825 0.973919 O\n0.182945 0.155389 0.454858 O\n0.683332 0.844456 0.047220 O\n0.316668 0.844456 0.547220 O\n0.817055 0.155389 0.954858 O\n0.469841 0.330812 0.066431 O\n0.963021 0.669592 0.429818 O\n0.036979 0.669592 0.929818 O\n0.530159 0.330812 0.566431 O\n0.043551 0.454744 0.321833 O\n0.546393 0.545768 0.175694 O\n0.453607 0.545768 0.675694 O\n0.956449 0.454744 0.821833 O\n0.165006 0.228220 0.190394 O\n0.658872 0.777070 0.311038 O\n0.341128 0.777070 0.811038 O\n0.834994 0.228220 0.690394 O\n0.756682 0.288302 0.218321 O\n0.268760 0.701055 0.293898 O\n0.731240 0.701055 0.793898 O\n0.243318 0.288302 0.718321 O\n0.767142 0.491384 0.007140 O\n0.232858 0.491384 0.507140 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 2.9784945237830733,
"density_atomic": 0.06777585285445477,
"volume": 619.6897306507213,
"volume_molar": 8.8853780607265,
"formula_full": "Mo4 P8 O30",
"formula_reduced": "Mo2P4O15",
"formula_anonymous": "A2B4C15",
"energy": -337.18110451,
"energy_per_atom": -8.028121535952382,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.76310451,
"band_gap": 2.6659,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999776,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.132000Z",
"spacegroup": 7
},
{
"id": "mp-1195487",
"created_at": "2022-09-04T14:42:20.729915Z",
"structure_string": "Na8 Cd6 H4 C8 O28\n1.0\n3.499126 0.000000 0.000000\n0.000000 9.452906 0.000000\n0.000000 3.085353 19.166261\nNa Cd H C O\n8 6 4 8 28\ndirect\n0.951886 0.542277 0.173776 Na\n0.451886 0.457723 0.326224 Na\n0.048114 0.457723 0.826224 Na\n0.548114 0.542277 0.673776 Na\n0.743774 0.643034 0.449942 Na\n0.243774 0.356966 0.050058 Na\n0.256226 0.356966 0.550058 Na\n0.756226 0.643034 0.949942 Na\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.557634 0.918143 0.179919 Cd\n0.057634 0.081857 0.320081 Cd\n0.442366 0.081857 0.820081 Cd\n0.942366 0.918143 0.679919 Cd\n0.977668 0.115585 0.120563 H\n0.477668 0.884415 0.379437 H\n0.022332 0.884415 0.879437 H\n0.522332 0.115585 0.620563 H\n0.396398 0.713671 0.066344 C\n0.896398 0.286329 0.433656 C\n0.603602 0.286329 0.933656 C\n0.103602 0.713671 0.566344 C\n0.080452 0.731831 0.304253 C\n0.580452 0.268169 0.195747 C\n0.919548 0.268169 0.695747 C\n0.419548 0.731831 0.804253 C\n0.943460 0.623758 0.280697 O\n0.443460 0.376242 0.219303 O\n0.056540 0.376242 0.719303 O\n0.556540 0.623758 0.780697 O\n0.494281 0.823484 0.018894 O\n0.994281 0.176516 0.481106 O\n0.505719 0.176516 0.981106 O\n0.005719 0.823484 0.518894 O\n0.054662 0.862360 0.265120 O\n0.554662 0.137640 0.234880 O\n0.945338 0.137640 0.734880 O\n0.445338 0.862360 0.765120 O\n0.050988 0.017322 0.113183 O\n0.550988 0.982678 0.386817 O\n0.949012 0.982678 0.886817 O\n0.449012 0.017322 0.613183 O\n0.458591 0.713433 0.132278 O\n0.958591 0.286567 0.367722 O\n0.541409 0.286567 0.867722 O\n0.041409 0.713433 0.632278 O\n0.237352 0.604068 0.046044 O\n0.737352 0.395932 0.453956 O\n0.762648 0.395932 0.953956 O\n0.262648 0.604068 0.546044 O\n0.245014 0.720315 0.364472 O\n0.745014 0.279685 0.135528 O\n0.754986 0.279685 0.635528 O\n0.254986 0.720315 0.864472 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
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"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-Na-O",
"density": 3.6840184418687385,
"density_atomic": 0.08517878507533728,
"volume": 633.9606740368406,
"volume_molar": 7.070000769174689,
"formula_full": "Na8 Cd6 H4 C8 O28",
"formula_reduced": "Na4Cd3H2(C2O7)2",
"formula_anonymous": "A2B3C4D4E14",
"energy": -341.15574098,
"energy_per_atom": -6.3176989070370375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.91974098,
"band_gap": 2.6660000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005597,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.147000Z",
"spacegroup": 14
}
]
}