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"results": [
{
"id": "mp-28894",
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"structure_string": "Ba8 P12 Pd4\n1.0\n7.258568 0.000000 0.000000\n0.000000 6.547851 0.000000\n0.000000 0.342288 12.985697\nBa P Pd\n8 12 4\ndirect\n0.255319 0.621775 0.334924 Ba\n0.244681 0.621775 0.834924 Ba\n0.744681 0.378225 0.665076 Ba\n0.755319 0.378225 0.165076 Ba\n0.749115 0.836039 0.439040 Ba\n0.249115 0.163961 0.060960 Ba\n0.250885 0.163961 0.560960 Ba\n0.750885 0.836039 0.939040 Ba\n0.090254 0.686124 0.595097 P\n0.590254 0.313876 0.904903 P\n0.909746 0.313876 0.404903 P\n0.409746 0.686124 0.095097 P\n0.390695 0.682976 0.594360 P\n0.890695 0.317024 0.905640 P\n0.609305 0.317024 0.405640 P\n0.572733 0.903630 0.192166 P\n0.927267 0.903630 0.692166 P\n0.427267 0.096370 0.807834 P\n0.072733 0.096370 0.307834 P\n0.109305 0.682976 0.094360 P\n0.900783 0.883302 0.192642 Pd\n0.099217 0.116698 0.807358 Pd\n0.400783 0.116698 0.307358 Pd\n0.599217 0.883302 0.692642 Pd\n",
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{
"id": "mp-1227860",
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"structure_string": "Ba4 P4 Pd4\n1.0\n4.911199 3.942027 0.000000\n-4.943110 3.982283 0.000000\n0.000000 0.000000 7.990484\nBa P Pd\n4 4 4\ndirect\n0.188345 0.813216 0.501962 Ba\n0.688345 0.313216 0.998038 Ba\n0.811655 0.186784 0.498038 Ba\n0.311655 0.686784 0.001962 Ba\n0.152197 0.195544 0.827884 P\n0.652197 0.695544 0.672116 P\n0.847803 0.804456 0.172116 P\n0.347803 0.304456 0.327884 P\n0.379814 0.376609 0.622894 Pd\n0.620186 0.623391 0.377106 Pd\n0.120186 0.123391 0.122894 Pd\n0.879814 0.876609 0.877106 Pd\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ba-P-Pd",
"density": 5.848937653613493,
"density_atomic": 0.038464285264355386,
"volume": 311.97771952675083,
"volume_molar": 15.656447841449118,
"formula_full": "Ba4 P4 Pd4",
"formula_reduced": "BaPPd",
"formula_anonymous": "ABC",
"energy": -61.45151458,
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"energy_uncorrected": -61.45151458,
"band_gap": 0.2955999999999998,
"is_gap_direct": false,
"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.690000Z",
"spacegroup": 14
},
{
"id": "mp-685613",
"created_at": "2022-09-04T14:47:32.921477Z",
"structure_string": "Ba8 P4 Pd8\n1.0\n6.883524 0.000000 0.000000\n0.000000 7.846143 0.000000\n0.000000 0.000000 9.789546\nBa P Pd\n8 4 8\ndirect\n0.994981 0.239635 0.558844 Ba\n0.494981 0.260365 0.441156 Ba\n0.505019 0.739635 0.558844 Ba\n0.005019 0.760365 0.441156 Ba\n0.005019 0.760365 0.058844 Ba\n0.505019 0.739635 0.941156 Ba\n0.494981 0.260365 0.058844 Ba\n0.994981 0.239635 0.941156 Ba\n0.842350 0.911445 0.750000 P\n0.657650 0.411445 0.750000 P\n0.342350 0.588555 0.250000 P\n0.157650 0.088555 0.250000 P\n0.195172 0.954150 0.750000 Pd\n0.304828 0.454150 0.750000 Pd\n0.062380 0.394718 0.250000 Pd\n0.695172 0.545850 0.250000 Pd\n0.437620 0.894718 0.250000 Pd\n0.804828 0.045850 0.250000 Pd\n0.562380 0.105282 0.750000 Pd\n0.937620 0.605282 0.750000 Pd\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"P",
"Pd"
],
"chemical_system": "Ba-P-Pd",
"density": 6.513302439189949,
"density_atomic": 0.03782686889103839,
"volume": 528.7247024756581,
"volume_molar": 15.920272907987666,
"formula_full": "Ba8 P4 Pd8",
"formula_reduced": "Ba2PPd2",
"formula_anonymous": "AB2C2",
"energy": -92.33388739999998,
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"energy_uncorrected": -92.33388739999998,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:08.248000Z",
"spacegroup": 62
},
{
"id": "mp-8236",
"created_at": "2022-09-04T14:39:07.416789Z",
"structure_string": "Ba1 P2 Pd2\n1.0\n4.311163 0.000000 0.000000\n0.000000 4.311163 0.000000\n0.000000 0.000000 5.728365\nBa P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.709606 P\n0.500000 0.500000 0.290394 P\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 5,
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"elements": [
"Ba",
"P",
"Pd"
],
"chemical_system": "Ba-P-Pd",
"density": 6.427579378220237,
"density_atomic": 0.04696241641691344,
"volume": 106.46811602733581,
"volume_molar": 12.823319623372567,
"formula_full": "Ba1 P2 Pd2",
"formula_reduced": "Ba(PPd)2",
"formula_anonymous": "AB2C2",
"energy": -27.09451176,
"energy_per_atom": -5.418902352,
"energy_above_hull": null,
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"energy_uncorrected": -27.09451176,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:43.794000Z",
"spacegroup": 123
},
{
"id": "mp-12056",
"created_at": "2022-09-04T14:47:22.252386Z",
"structure_string": "Ba1 P2 Os2\n1.0\n-2.041950 2.041950 6.143675\n2.041950 -2.041950 6.143675\n2.041950 2.041950 -6.143675\nBa P Os\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.655670 0.655670 0.000000 P\n0.344330 0.344330 0.000000 P\n0.250000 0.750000 0.500000 Os\n0.750000 0.250000 0.500000 Os\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"P",
"Os"
],
"chemical_system": "Ba-Os-P",
"density": 9.395065873248427,
"density_atomic": 0.04879682580170665,
"volume": 102.46568127849675,
"volume_molar": 12.341255114568082,
"formula_full": "Ba1 P2 Os2",
"formula_reduced": "Ba(POs)2",
"formula_anonymous": "AB2C2",
"energy": -38.55511442,
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"energy_above_hull": null,
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"energy_uncorrected": -38.55511442,
"band_gap": 0.0,
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"total_magnetization": 5.56e-05,
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"updated_at": "2021-11-28T01:38:06.422000Z",
"spacegroup": 139
},
{
"id": "mp-28164",
"created_at": "2022-09-04T14:41:01.792113Z",
"structure_string": "Ba8 P4 O2\n1.0\n3.628638 -8.293163 0.000000\n3.628638 8.293163 0.000000\n0.000000 0.000000 7.627432\nBa P O\n8 4 2\ndirect\n0.677587 0.322413 0.430206 Ba\n0.322413 0.677587 0.569794 Ba\n0.177587 0.822413 0.069794 Ba\n0.822413 0.177587 0.930206 Ba\n0.729823 0.770177 0.250000 Ba\n0.770177 0.729823 0.750000 Ba\n0.270177 0.229823 0.750000 Ba\n0.229823 0.270177 0.250000 Ba\n0.134361 0.865639 0.475424 P\n0.865639 0.134361 0.524576 P\n0.365639 0.634361 0.975424 P\n0.634361 0.365639 0.024576 P\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 14,
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"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 4.537858886013651,
"density_atomic": 0.030496910820622572,
"volume": 459.0628894298678,
"volume_molar": 19.746723841707002,
"formula_full": "Ba8 P4 O2",
"formula_reduced": "Ba4P2O",
"formula_anonymous": "AB2C4",
"energy": -68.01888541,
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"updated_at": "2021-11-28T01:35:25.264000Z",
"spacegroup": 64
},
{
"id": "mp-1191385",
"created_at": "2022-09-04T14:40:17.984944Z",
"structure_string": "Ba2 P4 O16\n1.0\n7.284301 0.000000 0.000000\n-2.251575 7.059689 0.000000\n-1.061066 -2.441651 7.600016\nBa P O\n2 4 16\ndirect\n0.741469 0.709774 0.895879 Ba\n0.258531 0.290226 0.104121 Ba\n0.287832 0.201659 0.575285 P\n0.712168 0.798341 0.424715 P\n0.234043 0.721953 0.895690 P\n0.765957 0.278047 0.104310 P\n0.386490 0.790746 0.785332 O\n0.613510 0.209254 0.214668 O\n0.835276 0.111646 0.011444 O\n0.164724 0.888354 0.988556 O\n0.643230 0.348684 0.979333 O\n0.356770 0.651316 0.020667 O\n0.828401 0.840127 0.611503 O\n0.171599 0.159873 0.388497 O\n0.044141 0.546739 0.785814 O\n0.955859 0.453261 0.214186 O\n0.165606 0.210478 0.718113 O\n0.834394 0.789522 0.281887 O\n0.354606 0.020748 0.574210 O\n0.645394 0.979252 0.425790 O\n0.467694 0.394146 0.626923 O\n0.532306 0.605854 0.373077 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.7809742265239006,
"density_atomic": 0.05629045011395941,
"volume": 390.8300600805507,
"volume_molar": 10.698334704746971,
"formula_full": "Ba2 P4 O16",
"formula_reduced": "Ba(PO4)2",
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"energy": -152.52391971999998,
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"updated_at": "2021-11-28T01:34:57.682000Z",
"spacegroup": 2
},
{
"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,
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"elements": [
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"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,
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"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",
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"density": 2.626218566975901,
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"volume": 1105.792702944793,
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"formula_full": "Ba4 P16 O44",
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