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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=11495",
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"results": [
{
"id": "mp-684968",
"created_at": "2022-09-04T14:42:48.704664Z",
"structure_string": "Ba2 Yb2 Al4 Si2 N10 O4\n1.0\n5.739763 3.159573 0.000000\n-5.739763 3.159573 0.000000\n0.000000 1.616534 8.774737\nBa Yb Al Si N O\n2 2 4 2 10 4\ndirect\n0.667898 0.397380 0.820219 Ba\n0.397380 0.667898 0.320219 Ba\n0.711584 0.290077 0.206916 Yb\n0.290077 0.711584 0.706916 Yb\n0.348609 0.164880 0.525439 Al\n0.801323 0.141566 0.566895 Al\n0.164880 0.348609 0.025439 Al\n0.141566 0.801323 0.066895 Al\n0.871302 0.635085 0.456392 Si\n0.635085 0.871302 0.956392 Si\n0.998178 0.007705 0.965096 N\n0.489232 0.989402 0.052285 N\n0.495870 0.564016 0.008544 N\n0.025198 0.519346 0.984566 N\n0.989402 0.489232 0.552285 N\n0.014462 0.913809 0.831658 N\n0.564016 0.495870 0.508544 N\n0.007705 0.998178 0.465096 N\n0.519346 0.025198 0.484566 N\n0.913809 0.014462 0.331658 N\n0.240643 0.054477 0.737216 O\n0.678604 0.979339 0.766273 O\n0.054477 0.240643 0.237216 O\n0.979339 0.678604 0.266273 O\n",
"nsites": 24,
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"elements": [
"Ba",
"Yb",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Yb",
"density": 5.159565752501327,
"density_atomic": 0.07540927810323948,
"volume": 318.2632244157366,
"volume_molar": 7.985941400679311,
"formula_full": "Ba2 Yb2 Al4 Si2 N10 O4",
"formula_reduced": "BaYbAl2SiN5O2",
"formula_anonymous": "ABCD2E2F5",
"energy": -168.01955962,
"energy_per_atom": -7.0008149841666665,
"energy_above_hull": null,
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"energy_uncorrected": -161.66155962,
"band_gap": 0.9192,
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"is_magnetic": true,
"total_magnetization": 2.000105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.254000Z",
"spacegroup": 9
},
{
"id": "mp-1200387",
"created_at": "2022-09-04T14:40:27.073667Z",
"structure_string": "Na8 Fe8 P8 H16 C16 O48\n1.0\n9.819807 0.000000 0.000000\n0.000000 10.373441 0.000000\n0.000000 0.000000 11.181330\nNa Fe P H C O\n8 8 8 16 16 48\ndirect\n0.084878 0.623370 0.074406 Na\n0.415122 0.123370 0.925594 Na\n0.584878 0.376630 0.425594 Na\n0.915122 0.876630 0.574406 Na\n0.915122 0.376630 0.925594 Na\n0.584878 0.876630 0.074406 Na\n0.415122 0.623370 0.574406 Na\n0.084878 0.123370 0.425594 Na\n0.915723 0.823066 0.891698 Fe\n0.584277 0.323066 0.108302 Fe\n0.415723 0.176934 0.608302 Fe\n0.084277 0.676934 0.391698 Fe\n0.084277 0.176934 0.108302 Fe\n0.415723 0.676934 0.891698 Fe\n0.584277 0.823066 0.391698 Fe\n0.915723 0.323066 0.608302 Fe\n0.220297 0.901395 0.040672 P\n0.279703 0.401395 0.959328 P\n0.720297 0.098605 0.459328 P\n0.779703 0.598605 0.540672 P\n0.779703 0.098605 0.959328 P\n0.720297 0.598605 0.040672 P\n0.279703 0.901395 0.540672 P\n0.220297 0.401395 0.459328 P\n0.319293 0.715910 0.244800 H\n0.180707 0.215910 0.755200 H\n0.819293 0.284090 0.255200 H\n0.680707 0.784090 0.744800 H\n0.680707 0.284090 0.755200 H\n0.819293 0.784090 0.244800 H\n0.180707 0.715910 0.744800 H\n0.319293 0.215910 0.255200 H\n0.275325 0.930236 0.252706 H\n0.224675 0.430236 0.747294 H\n0.775325 0.069764 0.247294 H\n0.724675 0.569764 0.752706 H\n0.724675 0.069764 0.747294 H\n0.775325 0.569764 0.252706 H\n0.224675 0.930236 0.752706 H\n0.275325 0.430236 0.247294 H\n0.943288 0.093603 0.759325 C\n0.556712 0.593603 0.240675 C\n0.443288 0.906397 0.740675 C\n0.056712 0.406397 0.259325 C\n0.056712 0.906397 0.240675 C\n0.443288 0.406397 0.759325 C\n0.556712 0.093603 0.259325 C\n0.943288 0.593603 0.740675 C\n0.201081 0.869811 0.204554 C\n0.298919 0.369811 0.795446 C\n0.701081 0.130189 0.295446 C\n0.798919 0.630189 0.704554 C\n0.798919 0.130189 0.795446 C\n0.701081 0.630189 0.204554 C\n0.298919 0.869811 0.704554 C\n0.201081 0.369811 0.295446 C\n0.215514 0.049630 0.026559 O\n0.284486 0.549630 0.973441 O\n0.715514 0.950370 0.473441 O\n0.784486 0.450370 0.526559 O\n0.784486 0.950370 0.973441 O\n0.715514 0.450370 0.026559 O\n0.284486 0.049630 0.526559 O\n0.215514 0.549630 0.473441 O\n0.359731 0.848686 0.000900 O\n0.140269 0.348686 0.999100 O\n0.859731 0.151314 0.499100 O\n0.640269 0.651314 0.500900 O\n0.640269 0.151314 0.999100 O\n0.859731 0.651314 0.000900 O\n0.140269 0.848686 0.500900 O\n0.359731 0.348686 0.499100 O\n0.100656 0.828511 0.985297 O\n0.399344 0.328511 0.014703 O\n0.600656 0.171489 0.514703 O\n0.899344 0.671489 0.485297 O\n0.899344 0.171489 0.014703 O\n0.600656 0.671489 0.985297 O\n0.399344 0.828511 0.485297 O\n0.100656 0.328511 0.514703 O\n0.220179 0.735331 0.231758 O\n0.279821 0.235331 0.768242 O\n0.720179 0.264669 0.268242 O\n0.779821 0.764669 0.731758 O\n0.779821 0.264669 0.768242 O\n0.720179 0.764669 0.231758 O\n0.279821 0.735331 0.731758 O\n0.220179 0.235331 0.268242 O\n0.980641 0.977066 0.767576 O\n0.519359 0.477066 0.232424 O\n0.480641 0.022934 0.732424 O\n0.019359 0.522934 0.267576 O\n0.019359 0.022934 0.232424 O\n0.480641 0.522934 0.767576 O\n0.519359 0.977066 0.267576 O\n0.980641 0.477066 0.732424 O\n0.020432 0.684681 0.777727 O\n0.479568 0.184681 0.222273 O\n0.520432 0.315319 0.722273 O\n0.979568 0.815319 0.277727 O\n0.979568 0.315319 0.222273 O\n0.520432 0.815319 0.777727 O\n0.479568 0.684681 0.277727 O\n0.020432 0.184681 0.722273 O\n",
"nsites": 104,
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"elements": [
"Na",
"Fe",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Fe-H-Na-O-P",
"density": 2.7040351719561824,
"density_atomic": 0.09130910390995764,
"volume": 1138.9882886437829,
"volume_molar": 6.595334421350355,
"formula_full": "Na8 Fe8 P8 H16 C16 O48",
"formula_reduced": "NaFePH2(CO3)2",
"formula_anonymous": "ABCD2E2F6",
"energy": -717.78200738,
"energy_per_atom": -6.901750070961539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -663.89400738,
"band_gap": 3.6274000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001495,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.947000Z",
"spacegroup": 61
},
{
"id": "mp-863017",
"created_at": "2022-09-04T14:41:58.393041Z",
"structure_string": "Rb2 Zn2 H4 Se4 Br2 O12\n1.0\n6.239946 0.000000 0.000000\n0.000000 6.565930 0.000000\n0.000000 2.433050 10.676477\nRb Zn H Se Br O\n2 2 4 4 2 12\ndirect\n0.837418 0.500000 0.250000 Rb\n0.162582 0.500000 0.750000 Rb\n0.450434 0.000000 0.250000 Zn\n0.549566 0.000000 0.750000 Zn\n0.343412 0.428139 0.091380 H\n0.343412 0.571861 0.408620 H\n0.656588 0.428139 0.591380 H\n0.656588 0.571861 0.908620 H\n0.315421 0.793690 0.013394 Se\n0.315421 0.206310 0.486606 Se\n0.684579 0.793690 0.513394 Se\n0.684579 0.206310 0.986606 Se\n0.054346 0.000000 0.250000 Br\n0.945654 0.000000 0.750000 Br\n0.218924 0.532187 0.078319 O\n0.520994 0.816129 0.114391 O\n0.547717 0.257907 0.115669 O\n0.547717 0.742093 0.384331 O\n0.520994 0.183871 0.385609 O\n0.218924 0.467813 0.421681 O\n0.781076 0.532187 0.578319 O\n0.479006 0.816129 0.614391 O\n0.452283 0.257907 0.615669 O\n0.452283 0.742093 0.884331 O\n0.479006 0.183871 0.885609 O\n0.781076 0.467813 0.921681 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Rb",
"Zn",
"H",
"Se",
"Br",
"O"
],
"chemical_system": "Br-H-O-Rb-Se-Zn",
"density": 3.6952775394286106,
"density_atomic": 0.0594385627495662,
"volume": 437.4264584684924,
"volume_molar": 10.131706557867522,
"formula_full": "Rb2 Zn2 H4 Se4 Br2 O12",
"formula_reduced": "RbZnH2Se2BrO6",
"formula_anonymous": "ABCD2E2F6",
"energy": -132.85895589,
"energy_per_atom": -5.109959841923077,
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"updated_at": "2021-11-28T01:35:35.864000Z",
"spacegroup": 13
},
{
"id": "mp-561321",
"created_at": "2022-09-04T14:43:13.508421Z",
"structure_string": "As8 Se8 S16 N16 Cl8 F48\n1.0\n19.990687 0.000000 0.000000\n0.000000 9.545536 0.000000\n0.000000 6.695062 10.551034\nAs Se S N Cl F\n8 8 16 16 8 48\ndirect\n0.965033 0.499709 0.247917 As\n0.207710 0.029546 0.400278 As\n0.707710 0.970454 0.099722 As\n0.534967 0.499709 0.747917 As\n0.034967 0.500291 0.752083 As\n0.292290 0.029546 0.900278 As\n0.465033 0.500291 0.252083 As\n0.792290 0.970454 0.599722 As\n0.278306 0.392919 0.469146 Se\n0.484762 0.141395 0.676135 Se\n0.984762 0.858605 0.823865 Se\n0.221694 0.392919 0.969146 Se\n0.515238 0.858605 0.323865 Se\n0.778306 0.607081 0.030854 Se\n0.721694 0.607081 0.530854 Se\n0.015238 0.141395 0.176135 Se\n0.649559 0.437798 0.100921 S\n0.492670 0.916258 0.887263 S\n0.103137 0.067781 0.754070 S\n0.735769 0.388671 0.743301 S\n0.764231 0.388671 0.243301 S\n0.235769 0.611329 0.756699 S\n0.896863 0.932219 0.245930 S\n0.507330 0.083742 0.112737 S\n0.603137 0.932219 0.745930 S\n0.007330 0.916258 0.387263 S\n0.992670 0.083742 0.612737 S\n0.396863 0.067781 0.254070 S\n0.264231 0.611329 0.256699 S\n0.350441 0.562202 0.899079 S\n0.850441 0.437798 0.600921 S\n0.149559 0.562202 0.399079 S\n0.805736 0.587475 0.495860 N\n0.809888 0.341461 0.727502 N\n0.934595 0.097777 0.142631 N\n0.565405 0.097777 0.642631 N\n0.305736 0.412525 0.004140 N\n0.694264 0.587475 0.995860 N\n0.434595 0.902223 0.357369 N\n0.065405 0.902223 0.857369 N\n0.938094 0.845781 0.372103 N\n0.309888 0.658539 0.772498 N\n0.061906 0.154219 0.627897 N\n0.438094 0.154219 0.127897 N\n0.194264 0.412525 0.504140 N\n0.190112 0.658539 0.272498 N\n0.690112 0.341461 0.227502 N\n0.561906 0.845781 0.872103 N\n0.586574 0.962520 0.402364 Cl\n0.660306 0.477741 0.458747 Cl\n0.913426 0.962520 0.902364 Cl\n0.839694 0.477741 0.958747 Cl\n0.339694 0.522259 0.541253 Cl\n0.160306 0.522259 0.041253 Cl\n0.086574 0.037480 0.097636 Cl\n0.413426 0.037480 0.597636 Cl\n0.014070 0.445779 0.907913 F\n0.767612 0.761676 0.658106 F\n0.502283 0.690490 0.716058 F\n0.615799 0.593024 0.691966 F\n0.456323 0.402052 0.804436 F\n0.317923 0.823255 0.957449 F\n0.232388 0.238324 0.341894 F\n0.231712 0.057254 0.253447 F\n0.043677 0.402052 0.304436 F\n0.182836 0.007507 0.544283 F\n0.682836 0.992493 0.955717 F\n0.768288 0.942746 0.746553 F\n0.442349 0.554181 0.097338 F\n0.568671 0.308299 0.778685 F\n0.942349 0.445819 0.402662 F\n0.289269 0.958999 0.460986 F\n0.817923 0.176745 0.542551 F\n0.817164 0.992493 0.455717 F\n0.997717 0.690490 0.216058 F\n0.317164 0.007507 0.044283 F\n0.115799 0.406976 0.808034 F\n0.874753 0.898241 0.662310 F\n0.789269 0.041001 0.039014 F\n0.182077 0.823255 0.457449 F\n0.125247 0.101759 0.337690 F\n0.485930 0.445779 0.407913 F\n0.002283 0.309510 0.783942 F\n0.267612 0.238324 0.841894 F\n0.931329 0.308299 0.278685 F\n0.557651 0.445819 0.902662 F\n0.731712 0.942746 0.246553 F\n0.431329 0.691701 0.221315 F\n0.732388 0.761676 0.158106 F\n0.625247 0.898241 0.162310 F\n0.210731 0.958999 0.960986 F\n0.514070 0.554221 0.592087 F\n0.710731 0.041001 0.539014 F\n0.884201 0.593024 0.191966 F\n0.068671 0.691701 0.721315 F\n0.497717 0.309510 0.283942 F\n0.956323 0.597948 0.695564 F\n0.374753 0.101759 0.837690 F\n0.543677 0.597948 0.195564 F\n0.268288 0.057254 0.753447 F\n0.384201 0.406976 0.308034 F\n0.985930 0.554221 0.092087 F\n0.057651 0.554181 0.597338 F\n0.682077 0.176745 0.042551 F\n",
"nsites": 104,
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"elements": [
"As",
"Se",
"S",
"N",
"Cl",
"F"
],
"chemical_system": "As-Cl-F-N-S-Se",
"density": 2.609322929226686,
"density_atomic": 0.051654751615594054,
"volume": 2013.3675363294833,
"volume_molar": 11.658444909029386,
"formula_full": "As8 Se8 S16 N16 Cl8 F48",
"formula_reduced": "AsSeS2N2ClF6",
"formula_anonymous": "ABCD2E2F6",
"energy": -513.14947273,
"energy_per_atom": -4.9341295454807685,
"energy_above_hull": null,
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"energy_uncorrected": -480.2854727299999,
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"total_magnetization": 0.0010154,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.796000Z",
"spacegroup": 14
},
{
"id": "mp-560589",
"created_at": "2022-09-04T14:47:05.562506Z",
"structure_string": "Nb4 Se8 S4 N8 Cl4 F24\n1.0\n8.543657 0.000000 0.000000\n0.000000 10.677697 0.000000\n0.000000 6.700667 11.968352\nNb Se S N Cl F\n4 8 4 8 4 24\ndirect\n0.191110 0.764961 0.322108 Nb\n0.808890 0.235039 0.677892 Nb\n0.691110 0.235039 0.177892 Nb\n0.308890 0.764961 0.822108 Nb\n0.176835 0.301621 0.977350 Se\n0.095809 0.319170 0.364023 Se\n0.595809 0.680830 0.135977 Se\n0.676835 0.698379 0.522650 Se\n0.323165 0.301621 0.477350 Se\n0.904191 0.680830 0.635977 Se\n0.404191 0.319170 0.864023 Se\n0.823165 0.698379 0.022650 Se\n0.229318 0.050994 0.950046 S\n0.729318 0.949006 0.549954 S\n0.270682 0.050994 0.450046 S\n0.770682 0.949006 0.049954 S\n0.118289 0.140096 0.389010 N\n0.624095 0.870638 0.503968 N\n0.881711 0.859904 0.610990 N\n0.381711 0.140096 0.889010 N\n0.875905 0.870638 0.003968 N\n0.618289 0.859904 0.110990 N\n0.375905 0.129362 0.496032 N\n0.124095 0.129362 0.996032 N\n0.812292 0.547474 0.813035 Cl\n0.687708 0.547474 0.313035 Cl\n0.312292 0.452526 0.686965 Cl\n0.187708 0.452526 0.186965 Cl\n0.653294 0.445295 0.102360 F\n0.763356 0.034021 0.748687 F\n0.489418 0.205464 0.248333 F\n0.010582 0.205464 0.748333 F\n0.285189 0.752928 0.198515 F\n0.594383 0.225196 0.052832 F\n0.714811 0.247072 0.801485 F\n0.094383 0.774804 0.447168 F\n0.390821 0.719288 0.399876 F\n0.153294 0.554705 0.397640 F\n0.609179 0.280712 0.600124 F\n0.736644 0.034021 0.248687 F\n0.346706 0.554705 0.897640 F\n0.989418 0.794536 0.251667 F\n0.109179 0.719288 0.899876 F\n0.785189 0.247072 0.301485 F\n0.236644 0.965979 0.251313 F\n0.846706 0.445295 0.602360 F\n0.510582 0.794536 0.751667 F\n0.905617 0.225196 0.552832 F\n0.890821 0.280712 0.100124 F\n0.263356 0.965979 0.751313 F\n0.405617 0.774804 0.947168 F\n0.214811 0.752928 0.698515 F\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Se",
"S",
"N",
"Cl",
"F"
],
"chemical_system": "Cl-F-N-Nb-S-Se",
"density": 2.800527144033072,
"density_atomic": 0.04762638217835144,
"volume": 1091.831829788587,
"volume_molar": 12.644548010067753,
"formula_full": "Nb4 Se8 S4 N8 Cl4 F24",
"formula_reduced": "NbSe2SN2ClF6",
"formula_anonymous": "ABCD2E2F6",
"energy": -296.73112654,
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"updated_at": "2021-11-28T01:37:53.051000Z",
"spacegroup": 14
},
{
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"id": "mp-1199928",
"created_at": "2022-09-04T14:42:19.439194Z",
"structure_string": "Na4 H24 C4 N8 Cl4 O8\n1.0\n5.255093 0.000000 0.000000\n0.000000 6.668384 0.000000\n0.000000 0.000000 17.502482\nNa H C N Cl O\n4 24 4 8 4 8\ndirect\n0.311492 0.515055 0.000000 Na\n0.811492 0.484945 0.500000 Na\n0.307940 0.990622 0.000000 Na\n0.807940 0.009378 0.500000 Na\n0.733020 0.243638 0.044061 H\n0.733020 0.243638 0.955939 H\n0.233020 0.756362 0.455939 H\n0.233020 0.756362 0.544061 H\n0.845338 0.758624 0.043126 H\n0.845338 0.758624 0.956874 H\n0.345338 0.241376 0.456874 H\n0.345338 0.241376 0.543126 H\n0.764240 0.030596 0.321631 H\n0.764240 0.030596 0.678369 H\n0.264240 0.969404 0.178369 H\n0.264240 0.969404 0.821631 H\n0.878743 0.148169 0.237902 H\n0.878743 0.148169 0.762098 H\n0.378743 0.851831 0.262098 H\n0.378743 0.851831 0.737902 H\n0.288323 0.477424 0.335789 H\n0.288323 0.477424 0.664211 H\n0.788323 0.522576 0.164211 H\n0.788323 0.522576 0.835789 H\n0.193346 0.382786 0.245980 H\n0.193346 0.382786 0.754020 H\n0.693346 0.617214 0.254020 H\n0.693346 0.617214 0.745980 H\n0.020274 0.255306 0.340162 C\n0.020274 0.255306 0.659838 C\n0.520274 0.744694 0.159838 C\n0.520274 0.744694 0.840162 C\n0.866756 0.141162 0.296091 N\n0.866756 0.141162 0.703909 N\n0.366756 0.858838 0.203909 N\n0.366756 0.858838 0.796091 N\n0.178077 0.383477 0.304090 N\n0.178077 0.383477 0.695910 N\n0.678077 0.616523 0.195910 N\n0.678077 0.616523 0.804090 N\n0.067230 0.257325 0.119414 Cl\n0.067230 0.257325 0.880586 Cl\n0.567230 0.742675 0.380586 Cl\n0.567230 0.742675 0.619414 Cl\n0.615166 0.249480 0.000000 O\n0.115166 0.750520 0.500000 O\n0.966875 0.756485 0.000000 O\n0.466875 0.243515 0.500000 O\n0.015090 0.243717 0.412868 O\n0.015090 0.243717 0.587132 O\n0.515090 0.756283 0.087132 O\n0.515090 0.756283 0.912868 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Na-O",
"density": 1.4783710070519867,
"density_atomic": 0.08478181252072489,
"volume": 613.3390930665538,
"volume_molar": 7.103104523187552,
"formula_full": "Na4 H24 C4 N8 Cl4 O8",
"formula_reduced": "NaH6CN2ClO2",
"formula_anonymous": "ABCD2E2F6",
"energy": -292.07571227999995,
"energy_per_atom": -5.61684062076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.23571228,
"band_gap": 4.8889,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0153997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.576000Z",
"spacegroup": 31
}
]
}