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{
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"results": [
{
"id": "mp-697653",
"created_at": "2022-09-04T14:39:09.996954Z",
"structure_string": "Mg4 H32 N8 F16\n1.0\n5.770364 0.000000 0.000000\n0.000000 5.885887 0.000000\n0.000000 0.316230 13.840688\nMg H N F\n4 32 8 16\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.563684 0.353572 0.629610 H\n0.063684 0.646428 0.870390 H\n0.436316 0.646428 0.370390 H\n0.936316 0.353572 0.129610 H\n0.314399 0.495480 0.643083 H\n0.814399 0.504520 0.856917 H\n0.685601 0.504520 0.356917 H\n0.185601 0.495480 0.143083 H\n0.510083 0.499015 0.734426 H\n0.010083 0.500985 0.765574 H\n0.489917 0.500985 0.265574 H\n0.989917 0.499015 0.234426 H\n0.567627 0.635371 0.625495 H\n0.067627 0.364629 0.874505 H\n0.432373 0.364629 0.374505 H\n0.932373 0.635371 0.125495 H\n0.986073 0.989211 0.734828 H\n0.486073 0.010789 0.765172 H\n0.013927 0.010789 0.265172 H\n0.513927 0.989211 0.234828 H\n0.963686 0.822252 0.635907 H\n0.463686 0.177748 0.864093 H\n0.036314 0.177748 0.364093 H\n0.536314 0.822252 0.135907 H\n0.191503 0.996691 0.646547 H\n0.691503 0.003309 0.853453 H\n0.808497 0.003309 0.353453 H\n0.308497 0.996691 0.146547 H\n0.923902 0.101335 0.620905 H\n0.423902 0.898665 0.879095 H\n0.076098 0.898665 0.379095 H\n0.576098 0.101335 0.120905 H\n0.491111 0.495805 0.659097 N\n0.991111 0.504195 0.840903 N\n0.508889 0.504195 0.340903 N\n0.008889 0.495805 0.159097 N\n0.013441 0.979060 0.660228 N\n0.513441 0.020940 0.839772 N\n0.986559 0.020940 0.339772 N\n0.486559 0.979060 0.160228 N\n0.476806 0.000000 0.643308 F\n0.976806 0.000000 0.856692 F\n0.523194 0.000000 0.356692 F\n0.023194 0.000000 0.143308 F\n0.020506 0.494302 0.645605 F\n0.520506 0.505698 0.854395 F\n0.979494 0.505698 0.354395 F\n0.479494 0.494302 0.145605 F\n0.242400 0.756303 0.486298 F\n0.742400 0.243697 0.013702 F\n0.757600 0.243697 0.513702 F\n0.257600 0.756303 0.986298 F\n0.257240 0.258552 0.489369 F\n0.757240 0.741448 0.010631 F\n0.742760 0.741448 0.510631 F\n0.242760 0.258552 0.989369 F\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Mg",
"H",
"N",
"F"
],
"chemical_system": "F-H-Mg-N",
"density": 1.9269601815710289,
"density_atomic": 0.12763754485232123,
"volume": 470.0811197004847,
"volume_molar": 4.71815778575788,
"formula_full": "Mg4 H32 N8 F16",
"formula_reduced": "MgH8(NF2)2",
"formula_anonymous": "AB2C4D8",
"energy": -307.58185089999995,
"energy_per_atom": -5.126364181666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.3018509,
"band_gap": 5.9988,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.39e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.668000Z",
"spacegroup": 14
},
{
"id": "mp-1171226",
"created_at": "2022-09-04T14:39:36.000262Z",
"structure_string": "Mn2 Zn2 Si4 O12\n1.0\n5.259153 0.158716 1.254833\n1.528340 6.717797 0.467975\n0.202437 -0.197608 6.899519\nMn Zn Si O\n2 2 4 12\ndirect\n0.749969 0.894015 0.105975 Mn\n0.250009 0.105992 0.894012 Mn\n0.750007 0.236976 0.763033 Zn\n0.249997 0.763038 0.236967 Zn\n0.219420 0.220414 0.385608 Si\n0.280581 0.614392 0.779592 Si\n0.719411 0.385612 0.220411 Si\n0.780592 0.779586 0.614383 Si\n0.461287 0.328283 0.376636 O\n0.038714 0.623362 0.671721 O\n0.538713 0.671720 0.623378 O\n0.961290 0.376625 0.328276 O\n0.117454 0.150881 0.615122 O\n0.382552 0.384877 0.849123 O\n0.882533 0.849109 0.384854 O\n0.617465 0.615142 0.150887 O\n0.838388 0.213358 0.039056 O\n0.661624 0.960941 0.786643 O\n0.338426 0.039041 0.213360 O\n0.161567 0.786640 0.960967 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mn",
"Zn",
"Si",
"O"
],
"chemical_system": "Mn-O-Si-Zn",
"density": 3.76313990799893,
"density_atomic": 0.08315947521011066,
"volume": 240.50175821177342,
"volume_molar": 7.241677204893927,
"formula_full": "Mn2 Zn2 Si4 O12",
"formula_reduced": "MnZn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -156.38411302,
"energy_per_atom": -7.819205651,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -144.80411302,
"band_gap": 2.2575,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.118000Z",
"spacegroup": 15
},
{
"id": "mp-1247386",
"created_at": "2022-09-04T14:39:07.946310Z",
"structure_string": "Rb12 B4 N8\n1.0\n6.902229 0.000000 0.015703\n0.000000 9.187251 0.000000\n-3.527305 0.000000 8.848101\nRb B N\n12 4 8\ndirect\n0.253256 0.046958 0.995544 Rb\n0.746744 0.546958 0.504456 Rb\n0.746744 0.953042 0.004456 Rb\n0.253256 0.453042 0.495544 Rb\n0.233324 0.461435 0.886208 Rb\n0.766675 0.961435 0.613792 Rb\n0.766675 0.538565 0.113792 Rb\n0.233324 0.038565 0.386208 Rb\n0.741677 0.295352 0.810626 Rb\n0.258323 0.795352 0.689374 Rb\n0.258323 0.704648 0.189374 Rb\n0.741677 0.204648 0.310626 Rb\n0.207505 0.174745 0.681225 B\n0.792495 0.674745 0.818775 B\n0.792495 0.825255 0.318775 B\n0.207505 0.325255 0.181225 B\n0.390138 0.099027 0.729213 N\n0.609862 0.599027 0.770787 N\n0.609862 0.900973 0.270787 N\n0.390138 0.400973 0.229213 N\n0.025427 0.251090 0.634049 N\n0.974573 0.751090 0.865951 N\n0.974573 0.748910 0.365951 N\n0.025427 0.248910 0.134049 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Rb",
"B",
"N"
],
"chemical_system": "B-N-Rb",
"density": 3.4917859599867396,
"density_atomic": 0.04273586680271719,
"volume": 561.5891707729222,
"volume_molar": 14.091537648692567,
"formula_full": "Rb12 B4 N8",
"formula_reduced": "Rb3BN2",
"formula_anonymous": "AB2C3",
"energy": -116.4868633,
"energy_per_atom": -4.853619304166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -113.5988633,
"band_gap": 1.2192000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.873000Z",
"spacegroup": 14
},
{
"id": "mp-1112669",
"created_at": "2022-09-04T14:39:36.056436Z",
"structure_string": "Cs2 Li1 Tb1 Cl6\n1.0\n0.000000 5.323155 5.323155\n5.323155 0.000000 5.323155\n5.323155 5.323155 0.000000\nCs Li Tb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tb\n0.750059 0.249941 0.249941 Cl\n0.249941 0.249941 0.750059 Cl\n0.249941 0.750059 0.750059 Cl\n0.249941 0.750059 0.249941 Cl\n0.750059 0.249941 0.750059 Cl\n0.750059 0.750059 0.249941 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Li",
"Tb",
"Cl"
],
"chemical_system": "Cl-Cs-Li-Tb",
"density": 3.547023765466713,
"density_atomic": 0.033148407403877686,
"volume": 301.6736182272879,
"volume_molar": 18.167209925432292,
"formula_full": "Cs2 Li1 Tb1 Cl6",
"formula_reduced": "Cs2LiTbCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.32450955,
"energy_per_atom": -4.432450955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -40.64050955,
"band_gap": 5.0434,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.78e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.071000Z",
"spacegroup": 225
},
{
"id": "mp-1352495",
"created_at": "2022-09-04T14:39:36.110047Z",
"structure_string": "Ni4 Te4 P8 O36\n1.0\n6.391092 -0.000013 0.000034\n-0.000226 7.845616 0.001194\n-0.000017 0.001495 14.048672\nNi Te P O\n4 4 8 36\ndirect\n0.499645 0.000312 0.000042 Ni\n0.500232 0.499925 0.499997 Ni\n0.000390 0.500333 0.500090 Ni\n0.000417 0.999872 0.000169 Ni\n0.750023 0.347913 0.874218 Te\n0.249962 0.652043 0.125763 Te\n0.249986 0.848073 0.625885 Te\n0.749987 0.151931 0.374121 Te\n0.250012 0.345121 0.941517 P\n0.749959 0.654940 0.058431 P\n0.749990 0.845007 0.558514 P\n0.249967 0.154978 0.441484 P\n0.750053 0.388028 0.683786 P\n0.249960 0.611942 0.316197 P\n0.250010 0.888595 0.816310 P\n0.749967 0.111377 0.183699 P\n0.047893 0.597405 0.369704 O\n0.547915 0.402516 0.630277 O\n0.952127 0.097153 0.130219 O\n0.452247 0.902843 0.869790 O\n0.952067 0.402571 0.630250 O\n0.452045 0.597447 0.369742 O\n0.047856 0.902871 0.869803 O\n0.547714 0.097170 0.130237 O\n0.249986 0.332985 0.482079 O\n0.750000 0.667008 0.517892 O\n0.749975 0.833008 0.017790 O\n0.249957 0.167078 0.982210 O\n0.750008 0.158636 0.951240 O\n0.249950 0.841348 0.048744 O\n0.249991 0.659013 0.548864 O\n0.749985 0.340974 0.451128 O\n0.750054 0.221111 0.753230 O\n0.249883 0.778875 0.246718 O\n0.249965 0.721510 0.746942 O\n0.750025 0.278444 0.253047 O\n0.439478 0.125369 0.373351 O\n0.939486 0.874563 0.626671 O\n0.560453 0.625633 0.126594 O\n0.060508 0.374358 0.873388 O\n0.560485 0.874567 0.626655 O\n0.060480 0.125358 0.373326 O\n0.439509 0.374290 0.873379 O\n0.939479 0.625565 0.126580 O\n0.749935 0.976511 0.276997 O\n0.250050 0.023454 0.722991 O\n0.249955 0.476990 0.222950 O\n0.750000 0.522979 0.777009 O\n0.750053 0.984654 0.480729 O\n0.249941 0.015348 0.519295 O\n0.250036 0.484824 0.019195 O\n0.749953 0.515181 0.980763 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ni",
"Te",
"P",
"O"
],
"chemical_system": "Ni-O-P-Te",
"density": 3.698440446438634,
"density_atomic": 0.07381862653321498,
"volume": 704.4292537277485,
"volume_molar": 8.15802331040434,
"formula_full": "Ni4 Te4 P8 O36",
"formula_reduced": "NiTeP2O9",
"formula_anonymous": "ABC2D9",
"energy": -361.31588134,
"energy_per_atom": -6.948382333461538,
"energy_above_hull": null,
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"energy_uncorrected": -326.41988134,
"band_gap": 1.0418,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.720000Z",
"spacegroup": 62
},
{
"id": "mp-1215155",
"created_at": "2022-09-04T14:39:36.121711Z",
"structure_string": "Ba84 Cd16 Bi72\n1.0\n-9.423115 -9.851126 0.000000\n-9.423115 9.851126 -0.000000\n0.000000 0.000000 -38.413990\nBa Cd Bi\n84 16 72\ndirect\n0.730574 0.269426 0.796896 Ba\n0.269426 0.730574 0.203104 Ba\n0.769426 0.230574 0.296896 Ba\n0.230574 0.769426 0.703104 Ba\n0.411918 0.940300 0.870585 Ba\n0.588082 0.059700 0.129415 Ba\n0.088082 0.559700 0.370585 Ba\n0.559700 0.088082 0.629415 Ba\n0.911918 0.440300 0.629415 Ba\n0.440300 0.911918 0.370585 Ba\n0.940300 0.411918 0.129415 Ba\n0.059700 0.588082 0.870585 Ba\n0.392353 0.267540 0.829128 Ba\n0.607647 0.732460 0.170872 Ba\n0.107647 0.232460 0.329128 Ba\n0.232460 0.107647 0.670872 Ba\n0.892353 0.767540 0.670872 Ba\n0.767540 0.892353 0.329128 Ba\n0.267540 0.392353 0.170872 Ba\n0.732460 0.607647 0.829128 Ba\n0.425044 0.325992 0.940108 Ba\n0.574956 0.674008 0.059892 Ba\n0.074956 0.174008 0.440108 Ba\n0.174008 0.074956 0.559892 Ba\n0.925044 0.825992 0.559892 Ba\n0.825992 0.925044 0.440108 Ba\n0.325992 0.425044 0.059892 Ba\n0.674008 0.574956 0.940108 Ba\n0.741637 0.936117 0.822521 Ba\n0.258363 0.063883 0.177479 Ba\n0.758363 0.563883 0.322521 Ba\n0.563883 0.758363 0.677479 Ba\n0.241637 0.436117 0.677479 Ba\n0.436117 0.241637 0.322521 Ba\n0.936117 0.741637 0.177479 Ba\n0.063883 0.258363 0.822521 Ba\n0.502055 0.825478 0.967763 Ba\n0.497945 0.174522 0.032237 Ba\n0.997945 0.674522 0.467763 Ba\n0.674522 0.997945 0.532237 Ba\n0.002055 0.325478 0.532237 Ba\n0.325478 0.002055 0.467763 Ba\n0.825478 0.502055 0.032237 Ba\n0.174522 0.497945 0.967763 Ba\n0.756625 0.936819 0.924686 Ba\n0.243375 0.063181 0.075314 Ba\n0.743375 0.563181 0.424686 Ba\n0.563181 0.743375 0.575314 Ba\n0.256625 0.436819 0.575314 Ba\n0.436819 0.256625 0.424686 Ba\n0.936819 0.756625 0.075314 Ba\n0.063181 0.243375 0.924686 Ba\n0.225153 0.010739 0.961440 Ba\n0.774847 0.989261 0.038560 Ba\n0.274847 0.489261 0.461440 Ba\n0.489261 0.274847 0.538560 Ba\n0.725153 0.510739 0.538560 Ba\n0.510739 0.725153 0.461440 Ba\n0.010739 0.225153 0.038560 Ba\n0.989261 0.774847 0.961440 Ba\n0.729042 0.008036 0.719130 Ba\n0.270958 0.991964 0.280870 Ba\n0.770958 0.491964 0.219130 Ba\n0.491964 0.770958 0.780870 Ba\n0.229042 0.508036 0.780870 Ba\n0.508036 0.229042 0.219130 Ba\n0.008036 0.729042 0.280870 Ba\n0.991964 0.270958 0.719130 Ba\n0.894400 0.105600 0.622044 Ba\n0.105600 0.894400 0.377956 Ba\n0.605600 0.394400 0.122044 Ba\n0.394400 0.605600 0.877956 Ba\n0.743587 0.256413 0.957974 Ba\n0.256413 0.743587 0.042026 Ba\n0.756413 0.243587 0.457974 Ba\n0.243587 0.756413 0.542026 Ba\n0.486100 0.271823 0.722273 Ba\n0.513900 0.728177 0.277727 Ba\n0.013900 0.228177 0.222273 Ba\n0.228177 0.013900 0.777727 Ba\n0.986100 0.771823 0.777727 Ba\n0.771823 0.986100 0.222273 Ba\n0.271823 0.486100 0.277727 Ba\n0.728177 0.513900 0.722273 Ba\n0.991837 0.008163 0.854109 Cd\n0.008163 0.991837 0.145891 Cd\n0.508163 0.491837 0.354109 Cd\n0.491837 0.508163 0.645891 Cd\n0.608571 0.150489 0.873087 Cd\n0.391429 0.849511 0.126913 Cd\n0.891429 0.349511 0.373087 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"formula_reduced": "Mn3(BO3)2",
"formula_anonymous": "A2B3C6",
"energy": -194.66110063,
"energy_per_atom": -8.848231846818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.40910063,
"band_gap": 2.0333,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.516000Z",
"spacegroup": 58
},
{
"id": "mp-554172",
"created_at": "2022-09-04T14:39:43.316554Z",
"structure_string": "Ba6 Zr4 S14\n1.0\n3.574886 -12.913691 0.000000\n3.574886 12.913691 0.000000\n0.000000 0.000000 7.121670\nBa Zr S\n6 4 14\ndirect\n0.832166 0.693594 0.000000 Ba\n0.167834 0.306406 0.000000 Ba\n0.306406 0.167834 0.500000 Ba\n0.693594 0.832166 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.600310 0.899444 0.000000 Zr\n0.899444 0.600310 0.500000 Zr\n0.399690 0.100556 0.000000 Zr\n0.100556 0.399690 0.500000 Zr\n0.651416 0.348584 0.750000 S\n0.651416 0.348584 0.250000 S\n0.500000 0.000000 0.000000 S\n0.155759 0.844241 0.750000 S\n0.714547 0.818039 0.000000 S\n0.348584 0.651416 0.250000 S\n0.844241 0.155759 0.250000 S\n0.181961 0.285453 0.500000 S\n0.000000 0.500000 0.500000 S\n0.348584 0.651416 0.750000 S\n0.285453 0.181961 0.000000 S\n0.155759 0.844241 0.250000 S\n0.844241 0.155759 0.750000 S\n0.818039 0.714547 0.500000 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Zr",
"S"
],
"chemical_system": "Ba-S-Zr",
"density": 4.135966856857934,
"density_atomic": 0.03649949140435134,
"volume": 657.5434088689467,
"volume_molar": 16.49924568341262,
"formula_full": "Ba6 Zr4 S14",
"formula_reduced": "Ba3Zr2S7",
"formula_anonymous": "A2B3C7",
"energy": -154.80448831,
"energy_per_atom": -6.450187012916667,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -147.76248831,
"band_gap": 0.4914999999999998,
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"total_magnetization": 0.0008613,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.823000Z",
"spacegroup": 66
}
]
}