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{
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"results": [
{
"id": "mp-530879",
"created_at": "2022-09-04T14:45:57.729620Z",
"structure_string": "Ba12 Ti12 O27\n1.0\n4.009588 5.757594 0.000000\n-4.009588 5.757594 0.000000\n0.000000 0.488133 17.295755\nBa Ti O\n12 12 27\ndirect\n0.877595 0.374419 0.582380 Ba\n0.374419 0.877595 0.582380 Ba\n0.120450 0.626647 0.750901 Ba\n0.873898 0.378885 0.915850 Ba\n0.621115 0.126102 0.084150 Ba\n0.373353 0.879550 0.249099 Ba\n0.122405 0.625581 0.417620 Ba\n0.626647 0.120450 0.750901 Ba\n0.378885 0.873898 0.915850 Ba\n0.126102 0.621115 0.084150 Ba\n0.879550 0.373353 0.249099 Ba\n0.625581 0.122405 0.417620 Ba\n0.615544 0.615544 0.745278 Ti\n0.375301 0.375301 0.917535 Ti\n0.116271 0.116271 0.078126 Ti\n0.873773 0.873773 0.250068 Ti\n0.616029 0.616029 0.412036 Ti\n0.126227 0.126227 0.749932 Ti\n0.384456 0.384456 0.254722 Ti\n0.883729 0.883729 0.921874 Ti\n0.624699 0.624699 0.082465 Ti\n0.126489 0.126489 0.416886 Ti\n0.873511 0.873511 0.583114 Ti\n0.383971 0.383971 0.587964 Ti\n0.120414 0.624332 0.581723 O\n0.878158 0.377275 0.752299 O\n0.620598 0.124013 0.914876 O\n0.379402 0.875987 0.085124 O\n0.753364 0.753364 0.667968 O\n0.502414 0.502414 0.835770 O\n0.002114 0.002114 0.168925 O\n0.753771 0.753771 0.334113 O\n0.253199 0.253199 0.001424 O\n0.500000 0.500000 0.500000 O\n0.498946 0.498946 0.667478 O\n0.000000 0.000000 0.000000 O\n0.624332 0.120414 0.581723 O\n0.375668 0.879586 0.418277 O\n0.377275 0.878158 0.752299 O\n0.124013 0.620598 0.914876 O\n0.875987 0.379402 0.085124 O\n0.622725 0.121842 0.247701 O\n0.246229 0.246229 0.665887 O\n0.997886 0.997886 0.831075 O\n0.497586 0.497586 0.164230 O\n0.246636 0.246636 0.332032 O\n0.746801 0.746801 0.998576 O\n0.000000 0.000000 0.500000 O\n0.121842 0.622725 0.247701 O\n0.879586 0.375668 0.418277 O\n0.501054 0.501054 0.332522 O\n",
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"elements": [
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"Ti",
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"density": 5.519385498542413,
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"volume": 798.5650648974135,
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"formula_full": "Ba12 Ti12 O27",
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"energy": -407.15388088,
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"updated_at": "2021-11-28T01:37:08.222000Z",
"spacegroup": 12
},
{
"id": "mp-989627",
"created_at": "2022-09-04T14:40:31.163337Z",
"structure_string": "Sr4 Tc4 N12\n1.0\n5.269259 5.477205 0.000000\n-5.269259 5.477205 0.000000\n0.000000 1.708202 5.939794\nSr Tc N\n4 4 12\ndirect\n0.326390 0.673610 0.250000 Sr\n0.092280 0.907720 0.750000 Sr\n0.673610 0.326390 0.750000 Sr\n0.907720 0.092280 0.250000 Sr\n0.375570 0.201810 0.254060 Tc\n0.798190 0.624430 0.245940 Tc\n0.201810 0.375570 0.754060 Tc\n0.624430 0.798190 0.745940 Tc\n0.675830 0.633130 0.000000 N\n0.233110 0.012050 0.333720 N\n0.766890 0.987950 0.666280 N\n0.865650 0.405670 0.333680 N\n0.987950 0.766890 0.166280 N\n0.633130 0.675830 0.500000 N\n0.012050 0.233110 0.833720 N\n0.324170 0.366870 0.000000 N\n0.366870 0.324170 0.500000 N\n0.594330 0.134350 0.166320 N\n0.134350 0.594330 0.666320 N\n0.405670 0.865650 0.833680 N\n",
"nsites": 20,
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"elements": [
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"Tc",
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],
"chemical_system": "N-Sr-Tc",
"density": 4.410094905315863,
"density_atomic": 0.05833377400104144,
"volume": 342.85455282977125,
"volume_molar": 10.323591886738695,
"formula_full": "Sr4 Tc4 N12",
"formula_reduced": "SrTcN3",
"formula_anonymous": "ABC3",
"energy": -159.66936726,
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"updated_at": "2021-11-28T01:34:59.174000Z",
"spacegroup": 15
},
{
"id": "mp-766435",
"created_at": "2022-09-04T14:45:14.839170Z",
"structure_string": "Mn2 Fe6 P8 O32\n1.0\n9.937214 0.000000 0.000000\n0.000000 7.726425 0.000000\n0.000000 1.513286 7.589380\nMn Fe P O\n2 6 8 32\ndirect\n0.464831 0.840230 0.404526 Mn\n0.535169 0.340230 0.404526 Mn\n0.475758 0.362822 0.894854 Fe\n0.524242 0.862822 0.894854 Fe\n0.976983 0.640714 0.609592 Fe\n0.976222 0.139373 0.109842 Fe\n0.023017 0.140714 0.609592 Fe\n0.023778 0.639373 0.109842 Fe\n0.348573 0.583611 0.163764 P\n0.349682 0.087755 0.665070 P\n0.650318 0.587755 0.665070 P\n0.651427 0.083611 0.163764 P\n0.848341 0.915214 0.834054 P\n0.847165 0.414795 0.335297 P\n0.151659 0.415214 0.834054 P\n0.152835 0.914795 0.335297 P\n0.303991 0.949403 0.301474 O\n0.301606 0.448752 0.797480 O\n0.369532 0.740583 0.011146 O\n0.371626 0.240836 0.508175 O\n0.423205 0.914222 0.639737 O\n0.422233 0.611282 0.336387 O\n0.422688 0.116283 0.837407 O\n0.419584 0.412611 0.130654 O\n0.577312 0.616283 0.837407 O\n0.580416 0.912611 0.130654 O\n0.577767 0.111282 0.336387 O\n0.576795 0.414222 0.639737 O\n0.628374 0.740836 0.508175 O\n0.630468 0.240583 0.011146 O\n0.698394 0.948752 0.797480 O\n0.696009 0.449403 0.301474 O\n0.800902 0.556982 0.694920 O\n0.802657 0.052328 0.197844 O\n0.868225 0.260346 0.489157 O\n0.870616 0.761486 0.988344 O\n0.924215 0.887321 0.661904 O\n0.920763 0.587892 0.363315 O\n0.922878 0.087996 0.862340 O\n0.921023 0.387162 0.162718 O\n0.075785 0.387321 0.661904 O\n0.079237 0.087892 0.363315 O\n0.077122 0.587996 0.862340 O\n0.078977 0.887162 0.162718 O\n0.129384 0.261486 0.988344 O\n0.131775 0.760346 0.489157 O\n0.199098 0.056982 0.694920 O\n0.197343 0.552328 0.197844 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P",
"density": 3.433085321122633,
"density_atomic": 0.08237429355027609,
"volume": 582.706059514839,
"volume_molar": 7.310703983548538,
"formula_full": "Mn2 Fe6 P8 O32",
"formula_reduced": "MnFe3(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -383.21055345,
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"updated_at": "2021-11-28T01:36:57.440000Z",
"spacegroup": 7
},
{
"id": "mp-1198731",
"created_at": "2022-09-04T14:42:24.384956Z",
"structure_string": "Na4 Tb4 Si8 O24\n1.0\n13.903886 0.000000 0.000000\n0.000000 5.483584 0.000000\n0.000000 2.636850 7.233068\nNa Tb Si O\n4 4 8 24\ndirect\n0.268349 0.861160 0.043326 Na\n0.768349 0.138840 0.456674 Na\n0.731651 0.138840 0.956674 Na\n0.231651 0.861160 0.543326 Na\n0.005545 0.017656 0.247874 Tb\n0.505545 0.982344 0.252126 Tb\n0.994455 0.982344 0.752126 Tb\n0.494455 0.017656 0.747874 Tb\n0.139850 0.427646 0.355678 Si\n0.639850 0.572354 0.144322 Si\n0.860150 0.572354 0.644322 Si\n0.360150 0.427646 0.855678 Si\n0.361568 0.418431 0.432407 Si\n0.861568 0.581569 0.067593 Si\n0.638432 0.581569 0.567593 Si\n0.138432 0.418431 0.932407 Si\n0.250344 0.314987 0.420111 O\n0.750344 0.685013 0.079889 O\n0.749656 0.685013 0.579889 O\n0.249656 0.314987 0.920111 O\n0.122528 0.383803 0.154257 O\n0.622528 0.616197 0.345743 O\n0.877472 0.616197 0.845743 O\n0.377472 0.383803 0.654257 O\n0.065836 0.210400 0.481901 O\n0.565836 0.789600 0.018099 O\n0.934164 0.789600 0.518099 O\n0.434164 0.210400 0.981901 O\n0.133479 0.730667 0.331109 O\n0.633479 0.269333 0.168891 O\n0.866521 0.269333 0.668891 O\n0.366521 0.730667 0.831109 O\n0.436694 0.200631 0.418473 O\n0.936694 0.799369 0.081527 O\n0.563306 0.799369 0.581527 O\n0.063306 0.200631 0.918473 O\n0.374136 0.715820 0.302582 O\n0.874136 0.284180 0.197418 O\n0.625864 0.284180 0.697418 O\n0.125864 0.715820 0.802582 O\n",
"nsites": 40,
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"elements": [
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],
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"volume": 551.4717207307207,
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"formula_full": "Na4 Tb4 Si8 O24",
"formula_reduced": "NaTb(SiO3)2",
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"energy": -319.34230226,
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"updated_at": "2021-11-28T01:35:46.218000Z",
"spacegroup": 14
},
{
"id": "mp-765744",
"created_at": "2022-09-04T14:42:21.510904Z",
"structure_string": "Mn8 O14 F2\n1.0\n4.962020 4.463334 0.000000\n-4.962020 4.463334 0.000000\n0.000000 4.309733 5.492694\nMn O F\n8 14 2\ndirect\n0.541056 0.536181 0.162867 Mn\n0.941022 0.447822 0.856847 Mn\n0.447822 0.941022 0.356847 Mn\n0.065766 0.057362 0.638454 Mn\n0.948967 0.437128 0.354118 Mn\n0.536181 0.541056 0.662867 Mn\n0.057362 0.065766 0.138454 Mn\n0.437128 0.948967 0.854118 Mn\n0.975507 0.146113 0.391084 O\n0.488425 0.652032 0.384907 O\n0.850103 0.522627 0.113177 O\n0.789846 0.118824 0.107881 O\n0.652032 0.488425 0.884907 O\n0.382259 0.201389 0.390988 O\n0.118824 0.789846 0.607881 O\n0.618334 0.288166 0.613187 O\n0.201389 0.382259 0.890988 O\n0.351488 0.026869 0.107457 O\n0.288166 0.618334 0.113187 O\n0.146113 0.975507 0.891084 O\n0.522627 0.850103 0.613177 O\n0.026869 0.351488 0.607457 O\n0.717559 0.895157 0.879032 F\n0.895157 0.717559 0.379032 F\n",
"nsites": 24,
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],
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"volume": 243.29506412805875,
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"formula_full": "Mn8 O14 F2",
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"energy": -191.60606992,
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"spacegroup": 9
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{
"id": "mp-567920",
"created_at": "2022-09-04T14:47:25.328600Z",
"structure_string": "Ti8 P6\n1.0\n-3.712497 3.712497 3.712497\n3.712497 -3.712497 3.712497\n3.712497 3.712497 -3.712497\nTi P\n8 6\ndirect\n0.138966 0.500000 0.000000 Ti\n0.638966 0.500000 0.000000 Ti\n0.500000 0.000000 0.638966 Ti\n0.361034 0.361034 0.361034 Ti\n0.500000 0.000000 0.138966 Ti\n0.000000 0.638966 0.500000 Ti\n0.861034 0.861034 0.861034 Ti\n0.000000 0.138966 0.500000 Ti\n0.375000 0.625000 0.750000 P\n0.875000 0.250000 0.125000 P\n0.625000 0.750000 0.375000 P\n0.125000 0.875000 0.250000 P\n0.250000 0.125000 0.875000 P\n0.750000 0.375000 0.625000 P\n",
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"elements": [
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"density": 4.614599328496585,
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"volume": 204.67194913727596,
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"formula_full": "Ti8 P6",
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"updated_at": "2021-11-28T01:38:09.957000Z",
"spacegroup": 220
},
{
"id": "mp-776012",
"created_at": "2022-09-04T14:44:14.437935Z",
"structure_string": "Ti3 Fe1 Cu2 P6 O24\n1.0\n7.459342 -4.314064 0.000000\n7.459342 4.314064 0.000000\n4.964330 0.000000 7.043320\nTi Fe Cu P O\n3 1 2 6 24\ndirect\n0.142817 0.142817 0.142817 Ti\n0.356668 0.356668 0.356668 Ti\n0.643545 0.643545 0.643545 Ti\n0.856330 0.856330 0.856330 Fe\n0.998125 0.998125 0.998125 Cu\n0.499680 0.499680 0.499680 Cu\n0.543122 0.249167 0.958205 P\n0.958205 0.543122 0.249167 P\n0.249167 0.958205 0.543122 P\n0.751215 0.042029 0.458491 P\n0.042029 0.458491 0.751215 P\n0.458491 0.751215 0.042030 P\n0.312203 0.120823 0.494994 O\n0.494994 0.312203 0.120823 O\n0.915326 0.057340 0.264280 O\n0.120823 0.494994 0.312203 O\n0.807657 0.007253 0.616712 O\n0.584465 0.234006 0.437482 O\n0.057340 0.264280 0.915326 O\n0.234006 0.437482 0.584465 O\n0.378018 0.191326 0.001749 O\n0.437482 0.584465 0.234006 O\n0.734151 0.086672 0.945833 O\n0.001749 0.378018 0.191326 O\n0.007253 0.616712 0.807657 O\n0.264280 0.915326 0.057340 O\n0.555599 0.416500 0.766652 O\n0.616712 0.807657 0.007253 O\n0.766652 0.555599 0.416500 O\n0.945833 0.734151 0.086672 O\n0.416500 0.766652 0.555599 O\n0.191326 0.001749 0.378018 O\n0.877036 0.501809 0.692717 O\n0.086672 0.945833 0.734151 O\n0.501809 0.692717 0.877036 O\n0.692717 0.877036 0.501809 O\n",
"nsites": 36,
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"volume": 453.30918502844133,
"volume_molar": 7.583032555672662,
"formula_full": "Ti3 Fe1 Cu2 P6 O24",
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"energy": -287.41280035,
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"updated_at": "2021-11-28T01:36:32.538000Z",
"spacegroup": 146
},
{
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{
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{
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{
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"structure_string": "Na12 Zr8 Si8 P4 O48\n1.0\n8.006001 -0.015876 4.437221\n5.519398 15.046782 8.871240\n-0.066093 -0.047275 9.316186\nNa Zr Si P O\n12 8 8 4 48\ndirect\n0.052114 0.156555 0.921728 Na\n0.341121 0.019726 0.440390 Na\n0.607134 0.193013 0.258194 Na\n0.394548 0.303855 0.748338 Na\n0.310446 0.526753 0.415343 Na\n0.053402 0.655789 0.918565 Na\n0.944387 0.346440 0.083245 Na\n0.690817 0.473396 0.581301 Na\n0.608725 0.696064 0.250049 Na\n0.393422 0.800725 0.757969 Na\n0.942599 0.849644 0.090773 Na\n0.729231 0.960571 0.637121 Na\n0.153597 0.322806 0.556066 Zr\n0.644583 0.077507 0.057714 Zr\n0.356758 0.423309 0.941967 Zr\n0.850986 0.177295 0.441569 Zr\n0.158399 0.821995 0.554579 Zr\n0.647808 0.576045 0.056018 Zr\n0.354455 0.923687 0.945063 Zr\n0.847595 0.677544 0.442912 Zr\n0.248617 0.235962 0.235446 Si\n0.471501 0.123866 0.738575 Si\n0.530207 0.375871 0.262503 Si\n0.249560 0.734763 0.237158 Si\n0.753405 0.264514 0.762972 Si\n0.472140 0.623754 0.736701 Si\n0.530713 0.876211 0.264352 Si\n0.754147 0.764557 0.762470 Si\n0.044130 0.478761 0.748860 P\n0.956815 0.020788 0.250338 P\n0.043200 0.979639 0.747181 P\n0.959005 0.521253 0.249236 P\n0.109164 0.002994 0.084436 O\n0.015330 0.055428 0.579514 O\n0.068425 0.217612 0.291113 O\n0.262241 0.316736 0.051040 O\n0.110103 0.502452 0.084237 O\n0.422805 0.144320 0.224366 O\n0.246076 0.263741 0.380642 O\n0.061900 0.389405 0.750678 O\n0.291222 0.211472 0.718996 O\n0.005560 0.554508 0.584574 O\n0.430812 0.034242 0.798050 O\n0.475107 0.377609 0.116756 O\n0.071001 0.714077 0.296727 O\n0.780398 0.029653 0.248512 O\n0.366041 0.371733 0.445331 O\n0.639847 0.126495 0.559275 O\n0.223113 0.469665 0.746779 O\n0.521849 0.123970 0.885623 O\n0.257909 0.816919 0.055182 O\n0.575004 0.464248 0.203420 O\n0.710098 0.287466 0.279626 O\n0.424919 0.644258 0.220169 O\n0.936760 0.110264 0.250260 O\n0.250463 0.761450 0.381966 O\n0.756749 0.236188 0.618311 O\n0.053001 0.892234 0.747749 O\n0.578644 0.355838 0.775981 O\n0.889948 0.000309 0.909659 O\n0.289776 0.711489 0.723036 O\n0.430072 0.535061 0.794257 O\n0.740999 0.183734 0.947358 O\n0.472623 0.878029 0.120527 O\n0.779726 0.530733 0.250834 O\n0.369865 0.869689 0.449803 O\n0.634481 0.629504 0.552734 O\n0.222939 0.965774 0.752104 O\n0.931397 0.285479 0.705339 O\n0.527825 0.622977 0.881128 O\n0.576268 0.964015 0.205820 O\n0.995696 0.445607 0.414369 O\n0.712550 0.788111 0.277275 O\n0.940982 0.610489 0.248156 O\n0.754588 0.737756 0.617364 O\n0.578400 0.854582 0.783010 O\n0.893102 0.497426 0.914122 O\n0.746233 0.682123 0.944566 O\n0.930308 0.787621 0.703473 O\n0.998123 0.944555 0.413160 O\n",
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"formula_full": "Na12 Zr8 Si8 P4 O48",
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{
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"structure_string": "Sr4 V2 Mo2 O12\n1.0\n4.004780 4.008045 -0.000161\n-4.027443 4.030887 0.000867\n-0.001014 0.000688 7.914868\nSr V Mo O\n4 2 2 12\ndirect\n0.500077 0.997167 0.230450 Sr\n0.999668 0.502693 0.230407 Sr\n0.500090 0.003017 0.769574 Sr\n0.000146 0.497185 0.769589 Sr\n0.499899 0.500095 0.999902 V\n0.999975 0.000023 0.000082 V\n0.000034 0.999941 0.500095 Mo\n0.499980 0.499974 0.499909 Mo\n0.990428 0.046781 0.238408 O\n0.509956 0.453120 0.238013 O\n0.009659 0.953170 0.761757 O\n0.490004 0.546950 0.761818 O\n0.249886 0.249986 0.982813 O\n0.750107 0.750069 0.017195 O\n0.250001 0.750092 0.025170 O\n0.750027 0.249939 0.974869 O\n0.251034 0.248950 0.527542 O\n0.749044 0.750941 0.472465 O\n0.249008 0.748675 0.457372 O\n0.750977 0.251234 0.542568 O\n",
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}