HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=10249",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=10247",
"results": [
{
"id": "mp-8557",
"created_at": "2022-09-04T14:40:08.066499Z",
"structure_string": "Ba1 Pa1 O3\n1.0\n4.510921 0.000000 0.000000\n0.000000 4.510921 0.000000\n0.000000 0.000000 4.510921\nBa Pa O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Pa\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Pa",
"O"
],
"chemical_system": "Ba-O-Pa",
"density": 7.5322297727917675,
"density_atomic": 0.05447212782723393,
"volume": 91.79006217378195,
"volume_molar": 11.05545349559333,
"formula_full": "Ba1 Pa1 O3",
"formula_reduced": "BaPaO3",
"formula_anonymous": "ABC3",
"energy": -44.12692061,
"energy_per_atom": -8.825384121999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.065920610000006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9981853,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.805000Z",
"spacegroup": 221
},
{
"id": "mp-1182637",
"created_at": "2022-09-04T14:40:05.296778Z",
"structure_string": "Ba6 P12 O48\n1.0\n8.019662 0.000000 0.000000\n-2.015096 11.460832 0.000000\n-1.996949 -4.056058 12.314015\nBa P O\n6 12 48\ndirect\n0.008644 0.828275 0.739456 Ba\n0.991356 0.171725 0.260544 Ba\n0.549063 0.042243 0.694172 Ba\n0.450937 0.957757 0.305828 Ba\n0.199423 0.631267 0.976832 Ba\n0.800577 0.368733 0.023168 Ba\n0.820105 0.711034 0.960511 P\n0.179895 0.288966 0.039489 P\n0.634116 0.884882 0.071373 P\n0.365884 0.115118 0.928627 P\n0.536110 0.781013 0.838824 P\n0.463890 0.218987 0.161176 P\n0.196945 0.812681 0.483577 P\n0.803055 0.187319 0.516423 P\n0.941323 0.876103 0.339311 P\n0.058677 0.123897 0.660689 P\n0.078912 0.660039 0.256566 P\n0.921088 0.339961 0.743434 P\n0.599622 0.897281 0.950137 O\n0.400378 0.102719 0.049863 O\n0.640219 0.681977 0.872762 O\n0.359781 0.318023 0.127238 O\n0.788263 0.810846 0.064524 O\n0.211737 0.189154 0.935476 O\n0.928895 0.738666 0.261447 O\n0.071105 0.261334 0.738553 O\n0.154639 0.684435 0.385269 O\n0.845361 0.315565 0.614731 O\n0.025010 0.865315 0.456541 O\n0.974990 0.134685 0.543459 O\n0.842011 0.597911 0.989763 O\n0.157989 0.402089 0.010237 O\n0.970037 0.768989 0.920557 O\n0.029963 0.231011 0.079443 O\n0.703638 0.009369 0.152481 O\n0.296362 0.990631 0.847519 O\n0.476620 0.807504 0.088346 O\n0.523380 0.192496 0.911654 O\n0.347512 0.724414 0.819501 O\n0.652488 0.275586 0.180499 O\n0.613204 0.824724 0.753782 O\n0.386796 0.175276 0.246218 O\n0.356933 0.896556 0.476559 O\n0.643067 0.103444 0.523441 O\n0.194348 0.784860 0.588090 O\n0.805652 0.215140 0.411910 O\n0.074408 0.969457 0.313875 O\n0.925592 0.030543 0.686125 O\n0.762672 0.894842 0.339182 O\n0.237328 0.105158 0.660818 O\n0.990663 0.527471 0.208962 O\n0.009337 0.472529 0.791038 O\n0.217001 0.715884 0.206898 O\n0.782999 0.284116 0.793102 O\n0.840397 0.011087 0.847141 O\n0.159603 0.988913 0.152859 O\n0.720400 0.781531 0.557858 O\n0.279600 0.218469 0.442142 O\n0.522132 0.526497 0.049620 O\n0.477868 0.473503 0.950380 O\n0.854570 0.550084 0.552785 O\n0.145430 0.449916 0.447215 O\n0.755554 0.512278 0.458281 O\n0.244446 0.487722 0.541719 O\n0.653653 0.579404 0.432991 O\n0.346347 0.420596 0.567009 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 2.880940498354348,
"density_atomic": 0.058313894410523065,
"volume": 1131.8057328733294,
"volume_molar": 10.327111267179015,
"formula_full": "Ba6 P12 O48",
"formula_reduced": "Ba(PO4)2",
"formula_anonymous": "AB2C8",
"energy": -435.32171251,
"energy_per_atom": -6.595783522878788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.32171251,
"band_gap": 0.2647,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0014442,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.897000Z",
"spacegroup": 2
},
{
"id": "mp-779491",
"created_at": "2022-09-04T14:40:07.613006Z",
"structure_string": "Ba4 P16 O44\n1.0\n-10.383076 0.000000 0.000000\n-0.754184 -10.413901 0.000000\n4.241859 4.224600 10.226670\nBa P O\n4 16 44\ndirect\n0.752405 0.779694 0.017550 Ba\n0.270232 0.733785 0.503410 Ba\n0.729768 0.266215 0.496590 Ba\n0.247595 0.220306 0.982450 Ba\n0.909483 0.567792 0.224478 P\n0.763162 0.901759 0.568588 P\n0.911932 0.253192 0.076350 P\n0.396752 0.773770 0.099370 P\n0.737212 0.591942 0.387012 P\n0.624258 0.931154 0.762537 P\n0.936292 0.137437 0.289232 P\n0.443115 0.588191 0.253948 P\n0.556885 0.411809 0.746052 P\n0.063708 0.862563 0.710768 P\n0.375742 0.068846 0.237463 P\n0.262788 0.408058 0.612988 P\n0.603248 0.226230 0.900630 P\n0.088068 0.746808 0.923650 P\n0.236838 0.098241 0.431412 P\n0.090517 0.432208 0.775522 P\n0.018582 0.797008 0.019628 O\n0.829385 0.020238 0.231213 O\n0.912936 0.927625 0.673986 O\n0.787011 0.592793 0.123862 O\n0.955621 0.410324 0.166773 O\n0.511661 0.778101 0.055860 O\n0.758617 0.757963 0.452955 O\n0.392803 0.904049 0.222725 O\n0.859879 0.549423 0.335722 O\n0.664503 0.871243 0.631077 O\n0.949067 0.174817 0.171178 O\n0.746571 0.241119 0.018411 O\n0.744727 0.931046 0.878329 O\n0.604070 0.562772 0.258315 O\n0.386762 0.645420 0.134258 O\n0.274403 0.985469 0.479904 O\n0.731369 0.522689 0.472686 O\n0.933417 0.266112 0.400511 O\n0.448271 0.702018 0.379172 O\n0.488108 0.859718 0.724890 O\n0.960479 0.341172 0.709991 O\n0.634439 0.547841 0.796742 O\n0.365561 0.452159 0.203258 O\n0.039521 0.658828 0.290009 O\n0.511892 0.140282 0.275110 O\n0.551729 0.297982 0.620828 O\n0.066583 0.733888 0.599489 O\n0.268631 0.477311 0.527314 O\n0.725597 0.014531 0.520096 O\n0.613238 0.354580 0.865742 O\n0.395930 0.437228 0.741685 O\n0.255273 0.068954 0.121671 O\n0.253429 0.758881 0.981589 O\n0.050933 0.825183 0.828822 O\n0.335497 0.128757 0.368923 O\n0.140121 0.450577 0.664278 O\n0.607197 0.095951 0.777275 O\n0.241383 0.242037 0.547045 O\n0.488339 0.221899 0.944140 O\n0.044379 0.589676 0.833227 O\n0.212989 0.407207 0.876138 O\n0.087064 0.072375 0.326014 O\n0.170615 0.979762 0.768787 O\n0.981418 0.202992 0.980372 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 2.626218566975901,
"density_atomic": 0.05787703231316694,
"volume": 1105.792702944793,
"volume_molar": 10.405061419553766,
"formula_full": "Ba4 P16 O44",
"formula_reduced": "BaP4O11",
"formula_anonymous": "AB4C11",
"energy": -488.25281594,
"energy_per_atom": -7.6289502490625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -458.02481594,
"band_gap": 5.078,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.658000Z",
"spacegroup": 2
},
{
"id": "mp-729070",
"created_at": "2022-09-04T14:39:19.412559Z",
"structure_string": "Ba6 P12 O52\n1.0\n3.729248 10.280682 0.000000\n-3.729248 10.280682 0.000000\n0.000000 7.955231 14.608950\nBa P O\n6 12 52\ndirect\n0.609660 0.799555 0.725938 Ba\n0.200445 0.390340 0.774062 Ba\n0.390340 0.200445 0.274062 Ba\n0.799555 0.609660 0.225938 Ba\n0.273722 0.726278 0.750000 Ba\n0.726278 0.273722 0.250000 Ba\n0.755571 0.984787 0.782134 P\n0.015213 0.244429 0.717866 P\n0.244429 0.015213 0.217866 P\n0.984787 0.755571 0.282134 P\n0.365930 0.703750 0.377432 P\n0.296250 0.634070 0.122568 P\n0.634070 0.296250 0.622568 P\n0.703750 0.365930 0.877432 P\n0.782705 0.470621 0.571448 P\n0.529379 0.217295 0.928552 P\n0.217295 0.529379 0.428552 P\n0.470621 0.782705 0.071448 P\n0.962703 0.288699 0.626913 O\n0.711301 0.037297 0.873087 O\n0.037297 0.711301 0.373087 O\n0.288699 0.962703 0.126913 O\n0.969831 0.408173 0.726672 O\n0.591827 0.030169 0.773328 O\n0.030169 0.591827 0.273328 O\n0.408173 0.969831 0.226672 O\n0.216835 0.041860 0.723280 O\n0.958140 0.783165 0.776720 O\n0.783165 0.958140 0.276720 O\n0.041860 0.216835 0.223280 O\n0.542412 0.570225 0.833614 O\n0.429775 0.457588 0.666386 O\n0.457588 0.429775 0.166386 O\n0.570225 0.542412 0.333614 O\n0.801365 0.329573 0.938214 O\n0.670427 0.198635 0.561786 O\n0.198635 0.670427 0.061786 O\n0.329573 0.801365 0.438214 O\n0.365390 0.740345 0.061793 O\n0.259655 0.634610 0.438207 O\n0.634610 0.259655 0.938207 O\n0.740345 0.365390 0.561793 O\n0.622743 0.613888 0.131063 O\n0.386112 0.377257 0.368937 O\n0.377257 0.386112 0.868937 O\n0.613888 0.622743 0.631063 O\n0.855165 0.526906 0.476482 O\n0.473094 0.144835 0.023518 O\n0.144835 0.473094 0.523518 O\n0.526906 0.855165 0.976482 O\n0.866270 0.232762 0.797504 O\n0.767238 0.133730 0.702496 O\n0.133730 0.767238 0.202496 O\n0.232762 0.866270 0.297504 O\n0.504580 0.136335 0.597762 O\n0.863665 0.495420 0.902238 O\n0.495420 0.863665 0.402238 O\n0.136335 0.504580 0.097762 O\n0.035240 0.608062 0.015857 O\n0.391938 0.964760 0.484143 O\n0.964760 0.391938 0.984143 O\n0.608062 0.035240 0.515857 O\n0.645143 0.986811 0.129220 O\n0.013189 0.354857 0.370780 O\n0.354857 0.013189 0.870780 O\n0.986811 0.645143 0.629220 O\n0.980302 0.257396 0.038843 O\n0.742604 0.019698 0.461157 O\n0.019698 0.742604 0.961157 O\n0.257396 0.980302 0.538843 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 3.005679057922316,
"density_atomic": 0.06248932742024886,
"volume": 1120.1912852932612,
"volume_molar": 9.637070854516196,
"formula_full": "Ba6 P12 O52",
"formula_reduced": "Ba3(P3O13)2",
"formula_anonymous": "A3B6C26",
"energy": -454.60887225,
"energy_per_atom": -6.494412460714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.23687225,
"band_gap": 0.1422999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.326000Z",
"spacegroup": 15
},
{
"id": "mp-1228160",
"created_at": "2022-09-04T14:47:08.388041Z",
"structure_string": "Ba3 P4 O13\n1.0\n5.777148 0.000000 0.000000\n2.482041 6.932994 0.000000\n2.018070 0.404810 7.941426\nBa P O\n3 4 13\ndirect\n0.355023 0.410040 0.772739 Ba\n0.650971 0.581287 0.226885 Ba\n0.999154 0.002084 0.998371 Ba\n0.007150 0.784804 0.470286 P\n0.001445 0.198561 0.533504 P\n0.666870 0.806271 0.808890 P\n0.331821 0.191951 0.192041 P\n0.892015 0.701573 0.892573 O\n0.108392 0.298556 0.106553 O\n0.586451 0.024508 0.816219 O\n0.412850 0.973880 0.183558 O\n0.765635 0.759565 0.605709 O\n0.231045 0.236680 0.394809 O\n0.453680 0.717589 0.870341 O\n0.543023 0.282769 0.131075 O\n0.242384 0.622916 0.492784 O\n0.047553 0.972710 0.522284 O\n0.751801 0.318585 0.492709 O\n0.942782 0.806667 0.300254 O\n0.040455 0.224704 0.703117 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 3.8834016200415538,
"density_atomic": 0.06287777776363458,
"volume": 318.0773989052618,
"volume_molar": 9.577534343910784,
"formula_full": "Ba3 P4 O13",
"formula_reduced": "Ba3P4O13",
"formula_anonymous": "A3B4C13",
"energy": -153.98282818,
"energy_per_atom": -7.699141409000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.05182818,
"band_gap": 5.1274,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.487000Z",
"spacegroup": 1
},
{
"id": "mp-3857",
"created_at": "2022-09-04T14:43:12.020700Z",
"structure_string": "Ba3 P2 O8\n1.0\n7.310260 -2.844537 0.000000\n7.310260 2.844537 0.000000\n6.203406 0.000000 4.800943\nBa P O\n3 2 8\ndirect\n0.210123 0.210123 0.210123 Ba\n0.789877 0.789877 0.789877 Ba\n0.000000 0.000000 0.000000 Ba\n0.407373 0.407373 0.407373 P\n0.592627 0.592627 0.592627 P\n0.282653 0.282653 0.731468 O\n0.731468 0.282653 0.282653 O\n0.282653 0.731468 0.282653 O\n0.717347 0.268532 0.717347 O\n0.717347 0.717347 0.268532 O\n0.665132 0.665132 0.665132 O\n0.334868 0.334868 0.334868 O\n0.268532 0.717347 0.717347 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 5.005985670254005,
"density_atomic": 0.0651092055427937,
"volume": 199.66454653567558,
"volume_molar": 9.249292338610836,
"formula_full": "Ba3 P2 O8",
"formula_reduced": "Ba3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -98.99838815,
"energy_per_atom": -7.615260626923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.50238815,
"band_gap": 5.1422,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.989000Z",
"spacegroup": 166
},
{
"id": "mp-1228675",
"created_at": "2022-09-04T14:48:03.434459Z",
"structure_string": "Ba3 P6 O22\n1.0\n4.193647 8.172219 0.000000\n-4.193647 8.172219 0.000000\n0.000000 1.082645 7.773269\nBa P O\n3 6 22\ndirect\n0.801435 0.801435 0.932111 Ba\n0.199587 0.199587 0.058396 Ba\n0.952209 0.952209 0.422556 Ba\n0.536209 0.198652 0.696716 P\n0.198652 0.536209 0.696716 P\n0.465807 0.804348 0.302790 P\n0.804348 0.465807 0.302790 P\n0.690420 0.690420 0.592170 P\n0.313365 0.313365 0.401044 P\n0.471506 0.103999 0.816561 O\n0.103999 0.471506 0.816561 O\n0.531430 0.899016 0.182988 O\n0.899016 0.531430 0.182988 O\n0.730963 0.124801 0.696786 O\n0.124801 0.730963 0.696786 O\n0.272957 0.874634 0.291231 O\n0.874634 0.272957 0.291231 O\n0.498926 0.199914 0.498039 O\n0.199914 0.498926 0.498039 O\n0.500863 0.801876 0.500648 O\n0.801876 0.500863 0.500648 O\n0.783071 0.783071 0.553768 O\n0.220992 0.220992 0.421064 O\n0.713488 0.099311 0.134386 O\n0.099311 0.713488 0.134386 O\n0.302233 0.849011 0.908779 O\n0.849011 0.302233 0.908779 O\n0.411684 0.411684 0.726660 O\n0.591210 0.591210 0.271316 O\n0.656186 0.656186 0.781436 O\n0.352888 0.352888 0.213329 O\n",
"nsites": 31,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 2.960195848363322,
"density_atomic": 0.058183003138160536,
"volume": 532.8016487287161,
"volume_molar": 10.350343631627108,
"formula_full": "Ba3 P6 O22",
"formula_reduced": "Ba3(P3O11)2",
"formula_anonymous": "A3B6C22",
"energy": -218.0649034,
"energy_per_atom": -7.034351722580645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.9509034,
"band_gap": 0.2006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.000032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.767000Z",
"spacegroup": 8
},
{
"id": "mp-30088",
"created_at": "2022-09-04T14:41:20.168156Z",
"structure_string": "Ba6 P8 O26\n1.0\n7.682792 0.000000 0.000000\n-1.902296 8.567520 0.000000\n-2.646438 -4.016639 9.639365\nBa P O\n6 8 26\ndirect\n0.151321 0.230138 0.230440 Ba\n0.848679 0.769862 0.769560 Ba\n0.636852 0.224150 0.730604 Ba\n0.363148 0.775850 0.269396 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.152629 0.522597 0.864620 P\n0.847371 0.477403 0.135380 P\n0.337700 0.460899 0.632991 P\n0.662300 0.539101 0.367009 P\n0.327105 0.798193 0.636863 P\n0.672895 0.201807 0.363137 P\n0.839914 0.816014 0.144878 P\n0.160086 0.183986 0.855122 P\n0.300261 0.168530 0.777292 O\n0.699739 0.831470 0.222708 O\n0.952096 0.104327 0.757021 O\n0.047904 0.895673 0.242979 O\n0.191793 0.122278 0.974528 O\n0.808207 0.877722 0.025472 O\n0.196468 0.388797 0.930110 O\n0.803532 0.611203 0.069890 O\n0.703229 0.143173 0.484311 O\n0.296771 0.856827 0.515689 O\n0.822681 0.198382 0.293805 O\n0.177319 0.801618 0.706195 O\n0.468480 0.112947 0.259279 O\n0.531520 0.887053 0.740721 O\n0.691251 0.405482 0.437021 O\n0.308749 0.594518 0.562979 O\n0.281591 0.694218 0.969571 O\n0.718409 0.305782 0.030429 O\n0.738205 0.711588 0.483866 O\n0.261795 0.288412 0.516134 O\n0.460385 0.488038 0.273714 O\n0.539615 0.511962 0.726286 O\n0.803463 0.534810 0.278924 O\n0.196537 0.465190 0.721076 O\n0.943602 0.500243 0.819074 O\n0.056398 0.499757 0.180926 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 3.893610340282237,
"density_atomic": 0.06304307141733037,
"volume": 634.486853205634,
"volume_molar": 9.552422850934462,
"formula_full": "Ba6 P8 O26",
"formula_reduced": "Ba3P4O13",
"formula_anonymous": "A3B4C13",
"energy": -308.03583395000004,
"energy_per_atom": -7.700895848750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.17383395,
"band_gap": 5.1544,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027439,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.500000Z",
"spacegroup": 2
},
{
"id": "mp-1019530",
"created_at": "2022-09-04T14:41:35.669646Z",
"structure_string": "Ba8 P8 O28\n1.0\n5.695765 0.000000 0.000000\n0.000000 9.422735 0.000000\n0.000000 0.000000 14.028231\nBa P O\n8 8 28\ndirect\n0.250000 0.360227 0.082663 Ba\n0.250000 0.860227 0.417337 Ba\n0.750000 0.639773 0.917337 Ba\n0.750000 0.139773 0.582663 Ba\n0.250000 0.341131 0.755469 Ba\n0.250000 0.841131 0.744531 Ba\n0.750000 0.658869 0.244531 Ba\n0.750000 0.158869 0.255469 Ba\n0.250000 0.718088 0.042613 P\n0.250000 0.218088 0.457387 P\n0.750000 0.281912 0.957387 P\n0.750000 0.781912 0.542613 P\n0.250000 0.952725 0.185194 P\n0.250000 0.452725 0.314806 P\n0.750000 0.047275 0.814806 P\n0.750000 0.547275 0.685194 P\n0.027397 0.643527 0.079986 O\n0.472603 0.143527 0.420014 O\n0.527397 0.356473 0.920014 O\n0.972603 0.856473 0.579986 O\n0.972603 0.356473 0.920014 O\n0.527397 0.856473 0.579986 O\n0.472603 0.643527 0.079986 O\n0.027397 0.143527 0.420014 O\n0.250000 0.727738 0.933265 O\n0.250000 0.227738 0.566735 O\n0.750000 0.272262 0.066735 O\n0.750000 0.772262 0.433265 O\n0.250000 0.881303 0.079162 O\n0.250000 0.381303 0.420838 O\n0.750000 0.118697 0.920838 O\n0.750000 0.618697 0.579162 O\n0.026627 0.904345 0.237757 O\n0.473373 0.404345 0.262243 O\n0.526627 0.095655 0.762243 O\n0.973373 0.595655 0.737757 O\n0.973373 0.095655 0.762243 O\n0.526627 0.595655 0.737757 O\n0.473373 0.904345 0.237757 O\n0.026627 0.404345 0.262243 O\n0.250000 0.112532 0.167305 O\n0.250000 0.612532 0.332695 O\n0.750000 0.887468 0.832695 O\n0.750000 0.387468 0.667305 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 3.957617508479336,
"density_atomic": 0.0584414156924246,
"volume": 752.8907278969878,
"volume_molar": 10.304577137032998,
"formula_full": "Ba8 P8 O28",
"formula_reduced": "Ba2P2O7",
"formula_anonymous": "A2B2C7",
"energy": -339.0353543,
"energy_per_atom": -7.705348961363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.7993543,
"band_gap": 5.5725,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.248000Z",
"spacegroup": 62
},
{
"id": "mp-675756",
"created_at": "2022-09-04T14:41:31.504600Z",
"structure_string": "Ba3 P4 O13\n1.0\n6.915376 0.000000 0.000000\n3.290999 6.542254 0.000000\n1.535641 1.261062 7.378246\nBa P O\n3 4 13\ndirect\n0.039366 0.081873 0.926367 Ba\n0.473348 0.284090 0.601028 Ba\n0.487105 0.812374 0.396713 Ba\n0.951802 0.760555 0.674078 P\n0.484308 0.319582 0.079798 P\n0.522479 0.605762 0.949316 P\n0.024156 0.264814 0.382365 P\n0.091391 0.453885 0.245800 O\n0.224372 0.381451 0.074498 O\n0.174324 0.163693 0.537945 O\n0.152006 0.653883 0.538238 O\n0.554306 0.221103 0.265214 O\n0.409969 0.773938 0.066970 O\n0.596588 0.182538 0.933891 O\n0.450808 0.655041 0.763889 O\n0.788113 0.396191 0.447781 O\n0.071675 0.107488 0.263381 O\n0.735211 0.876736 0.583384 O\n0.785976 0.521542 0.956011 O\n0.932296 0.507060 0.779234 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 3.700400985042373,
"density_atomic": 0.05991473804126888,
"volume": 333.8076849509737,
"volume_molar": 10.051184327722488,
"formula_full": "Ba3 P4 O13",
"formula_reduced": "Ba3P4O13",
"formula_anonymous": "A3B4C13",
"energy": -139.92292883,
"energy_per_atom": -6.9961464415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.87792883,
"band_gap": 1.697,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030766,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.521000Z",
"spacegroup": 1
},
{
"id": "mp-772748",
"created_at": "2022-09-04T14:41:30.556100Z",
"structure_string": "Ba4 P12 O34\n1.0\n13.718543 0.000000 0.000000\n0.000000 7.479995 0.000000\n0.000000 1.957397 7.264124\nBa P O\n4 12 34\ndirect\n0.281782 0.879964 0.797796 Ba\n0.993432 0.168828 0.783334 Ba\n0.493432 0.831172 0.216666 Ba\n0.781782 0.120036 0.202204 Ba\n0.061437 0.603896 0.995118 P\n0.771612 0.940665 0.748749 P\n0.739975 0.525719 0.757702 P\n0.251159 0.385720 0.663334 P\n0.464393 0.383676 0.661283 P\n0.553908 0.006486 0.680731 P\n0.053908 0.993514 0.319269 P\n0.964393 0.616324 0.338717 P\n0.751159 0.614280 0.336666 P\n0.239975 0.474281 0.242298 P\n0.271612 0.059335 0.251251 P\n0.561437 0.396104 0.004882 P\n0.827335 0.957011 0.915019 O\n0.099579 0.797768 0.931327 O\n0.479084 0.921705 0.823372 O\n0.657779 0.968840 0.788312 O\n0.636262 0.525852 0.848249 O\n0.468228 0.391196 0.869805 O\n0.032103 0.494871 0.865793 O\n0.805016 0.372016 0.852788 O\n0.781695 0.723438 0.743898 O\n0.260987 0.536515 0.756629 O\n0.188628 0.219306 0.736749 O\n0.560513 0.965969 0.498136 O\n0.360186 0.293182 0.644218 O\n0.542482 0.235570 0.639391 O\n0.303508 0.944496 0.435542 O\n0.720020 0.521965 0.551100 O\n0.477288 0.565639 0.529966 O\n0.977288 0.434361 0.470034 O\n0.220020 0.478035 0.448900 O\n0.803508 0.055504 0.564458 O\n0.042482 0.764430 0.360609 O\n0.860186 0.706818 0.355782 O\n0.060513 0.034031 0.501864 O\n0.688628 0.780694 0.263251 O\n0.760987 0.463485 0.243371 O\n0.281695 0.276562 0.256102 O\n0.305016 0.627984 0.147212 O\n0.532103 0.505129 0.134207 O\n0.968228 0.608804 0.130195 O\n0.136262 0.474148 0.151751 O\n0.157779 0.031160 0.211688 O\n0.979084 0.078295 0.176628 O\n0.599579 0.202232 0.068673 O\n0.327335 0.042989 0.084981 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 3.2635186329296597,
"density_atomic": 0.06707759126465006,
"volume": 745.405418669976,
"volume_molar": 8.977872708994656,
"formula_full": "Ba4 P12 O34",
"formula_reduced": "Ba2P6O17",
"formula_anonymous": "A2B6C17",
"energy": -383.20799372,
"energy_per_atom": -7.6641598744,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.84999372,
"band_gap": 5.254700000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0034523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.603000Z",
"spacegroup": 4
},
{
"id": "mp-1196761",
"created_at": "2022-09-04T14:41:28.576880Z",
"structure_string": "Ba6 P12 O48\n1.0\n7.939357 0.000000 0.000000\n-1.978784 11.579131 0.000000\n-1.977438 -4.109387 12.337661\nBa P O\n6 12 48\ndirect\n0.014306 0.829288 0.742509 Ba\n0.985694 0.170712 0.257491 Ba\n0.552064 0.041627 0.695148 Ba\n0.447936 0.958373 0.304852 Ba\n0.199435 0.629834 0.977190 Ba\n0.800565 0.370166 0.022810 Ba\n0.818095 0.709930 0.960928 P\n0.181905 0.290070 0.039072 P\n0.632537 0.884859 0.071543 P\n0.367463 0.115141 0.928457 P\n0.535191 0.781661 0.839541 P\n0.464809 0.218339 0.160459 P\n0.197909 0.814112 0.483108 P\n0.802091 0.185888 0.516892 P\n0.940741 0.878381 0.339266 P\n0.059259 0.121619 0.660734 P\n0.077677 0.662135 0.256831 P\n0.922323 0.337865 0.743169 P\n0.599466 0.896992 0.950867 O\n0.400534 0.103008 0.049133 O\n0.635830 0.681347 0.874309 O\n0.364170 0.318653 0.125691 O\n0.787405 0.809911 0.065174 O\n0.212595 0.190089 0.934826 O\n0.926790 0.741355 0.261755 O\n0.073210 0.258645 0.738245 O\n0.151697 0.685625 0.385291 O\n0.848303 0.314375 0.614709 O\n0.027445 0.869514 0.456008 O\n0.972555 0.130486 0.543992 O\n0.840591 0.598110 0.990181 O\n0.159409 0.401890 0.009819 O\n0.968895 0.766045 0.920020 O\n0.031105 0.233955 0.079980 O\n0.702616 0.008132 0.152447 O\n0.297384 0.991868 0.847553 O\n0.472735 0.809483 0.088669 O\n0.527265 0.190517 0.911331 O\n0.344154 0.728290 0.820153 O\n0.655846 0.271710 0.179847 O\n0.616792 0.822523 0.755054 O\n0.383208 0.177477 0.244946 O\n0.361952 0.893316 0.474798 O\n0.638048 0.106684 0.525202 O\n0.193647 0.789704 0.588314 O\n0.806353 0.210296 0.411686 O\n0.072908 0.970902 0.312772 O\n0.927092 0.029098 0.687228 O\n0.760490 0.897214 0.340561 O\n0.239510 0.102786 0.659439 O\n0.989187 0.531123 0.207335 O\n0.010813 0.468877 0.792665 O\n0.218390 0.717760 0.208209 O\n0.781610 0.282240 0.791791 O\n0.840822 0.008380 0.847482 O\n0.159178 0.991620 0.152518 O\n0.656146 0.739775 0.501774 O\n0.343854 0.260225 0.498226 O\n0.522059 0.528920 0.048943 O\n0.477941 0.471080 0.951057 O\n0.852898 0.558089 0.573926 O\n0.147102 0.441911 0.426074 O\n0.769489 0.487787 0.485234 O\n0.230511 0.512213 0.514766 O\n0.593356 0.648282 0.422603 O\n0.406644 0.351718 0.577397 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 2.874829196725873,
"density_atomic": 0.05819019390435944,
"volume": 1134.2117214539041,
"volume_molar": 10.349064603389882,
"formula_full": "Ba6 P12 O48",
"formula_reduced": "Ba(PO4)2",
"formula_anonymous": "AB2C8",
"energy": -451.03081164,
"energy_per_atom": -6.833800176363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -443.30281164,
"band_gap": 0.7797,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9955496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.193000Z",
"spacegroup": 2
}
]
}