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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10211",
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"results": [
{
"id": "mp-1217104",
"created_at": "2022-09-04T14:46:15.628108Z",
"structure_string": "Ti8 Mn4 Zn4 O24\n1.0\n-0.000756 -2.977765 4.754263\n10.314805 0.000649 -0.001235\n-0.000194 5.955798 4.754430\nTi Mn Zn O\n8 4 4 24\ndirect\n0.707450 0.999984 0.853707 Ti\n0.207442 0.249980 0.353718 Ti\n0.707457 0.499979 0.853710 Ti\n0.207432 0.749976 0.353724 Ti\n0.292745 0.499995 0.146341 Ti\n0.792757 0.750001 0.646338 Ti\n0.292742 0.999995 0.146335 Ti\n0.792759 0.250004 0.646337 Ti\n0.781546 0.749961 0.140734 Mn\n0.281565 0.000009 0.640735 Mn\n0.781640 0.249955 0.140774 Mn\n0.281675 0.500007 0.640785 Mn\n0.223559 0.249984 0.861751 Zn\n0.723553 0.499977 0.361753 Zn\n0.223562 0.749983 0.861749 Zn\n0.723553 0.999979 0.361751 Zn\n0.349784 0.069181 0.914680 O\n0.849834 0.319171 0.414655 O\n0.349787 0.569172 0.914677 O\n0.849839 0.819172 0.414660 O\n0.158626 0.335252 0.105669 O\n0.658619 0.585244 0.605678 O\n0.158635 0.835252 0.105666 O\n0.658632 0.085250 0.605675 O\n0.520396 0.345537 0.744107 O\n0.020391 0.595530 0.244117 O\n0.520397 0.845532 0.744110 O\n0.020390 0.095540 0.244115 O\n0.647594 0.436384 0.085315 O\n0.147561 0.686415 0.585343 O\n0.647562 0.936416 0.085336 O\n0.147551 0.186433 0.585344 O\n0.845653 0.162589 0.887459 O\n0.345655 0.412571 0.387441 O\n0.845664 0.662579 0.887443 O\n0.345664 0.912568 0.387425 O\n0.472601 0.151121 0.260219 O\n0.972583 0.401111 0.760197 O\n0.472588 0.651107 0.260227 O\n0.972568 0.901104 0.760204 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ti",
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Ti-Zn",
"density": 4.731484964454913,
"density_atomic": 0.09130319709461185,
"volume": 438.10075958841264,
"volume_molar": 6.595761103260853,
"formula_full": "Ti8 Mn4 Zn4 O24",
"formula_reduced": "Ti2MnZnO6",
"formula_anonymous": "ABC2D6",
"energy": -338.46231342000004,
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"band_gap": 2.2983,
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"is_magnetic": true,
"total_magnetization": 2.2e-06,
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"updated_at": "2021-11-28T01:37:27.592000Z",
"spacegroup": 146
},
{
"id": "mp-1013577",
"created_at": "2022-09-04T14:42:14.884034Z",
"structure_string": "Na8 Co4 P8 O28\n1.0\n-1.986973 5.817816 -2.234133\n-10.565980 -0.119764 1.029465\n3.250694 5.852881 6.727375\nNa Co P O\n8 4 8 28\ndirect\n0.416766 0.685719 0.723894 Na\n0.415914 0.186238 0.723799 Na\n0.583583 0.314240 0.276212 Na\n0.583932 0.813778 0.276331 Na\n0.257852 0.553050 0.968862 Na\n0.256406 0.053506 0.969413 Na\n0.742485 0.447242 0.031420 Na\n0.742724 0.946924 0.031163 Na\n0.767516 0.361802 0.631652 Co\n0.232391 0.638128 0.368480 Co\n0.766780 0.862155 0.631449 Co\n0.233099 0.138040 0.368266 Co\n0.228843 0.432282 0.609501 P\n0.228910 0.932116 0.608981 P\n0.770988 0.567581 0.390449 P\n0.770860 0.068086 0.390833 P\n0.805488 0.644099 0.860476 P\n0.806473 0.144142 0.860163 P\n0.194437 0.355818 0.139680 P\n0.193994 0.855864 0.139935 P\n0.114961 0.320835 0.574621 O\n0.113769 0.821329 0.574386 O\n0.884974 0.678987 0.425007 O\n0.885639 0.179046 0.425421 O\n0.271813 0.494760 0.486096 O\n0.272504 0.994314 0.485418 O\n0.727864 0.505358 0.514096 O\n0.726692 0.006254 0.514742 O\n0.433860 0.378223 0.658579 O\n0.433892 0.877378 0.657795 O\n0.566117 0.621471 0.341172 O\n0.566411 0.122240 0.341272 O\n0.069555 0.556246 0.768839 O\n0.070591 0.056493 0.768241 O\n0.930322 0.443287 0.231380 O\n0.929950 0.943371 0.232060 O\n0.676137 0.541452 0.827726 O\n0.677384 0.041343 0.827779 O\n0.323662 0.458528 0.172323 O\n0.323189 0.958650 0.172159 O\n0.807806 0.187835 0.026720 O\n0.806292 0.687373 0.027198 O\n0.192391 0.812311 0.973382 O\n0.193697 0.312407 0.972925 O\n0.738767 0.764379 0.802327 O\n0.739081 0.264361 0.802015 O\n0.261687 0.235433 0.197525 O\n0.261551 0.735526 0.197837 O\n",
"nsites": 48,
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"elements": [
"Na",
"Co",
"P",
"O"
],
"chemical_system": "Co-Na-O-P",
"density": 3.1722777842278336,
"density_atomic": 0.08220974012271119,
"volume": 583.872421058044,
"volume_molar": 7.32533730311152,
"formula_full": "Na8 Co4 P8 O28",
"formula_reduced": "Na2CoP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -338.4717457,
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"updated_at": "2021-11-28T01:35:40.087000Z",
"spacegroup": 2
},
{
"id": "mp-1579553",
"created_at": "2022-09-04T14:39:14.278512Z",
"structure_string": "Li8 Fe4 C4 S4 O28\n1.0\n0.397729 6.442507 4.967159\n0.395409 -6.443641 4.965048\n8.775217 0.002358 -4.500793\nLi Fe C S O\n8 4 4 4 28\ndirect\n0.451496 0.935329 0.173421 Li\n0.951456 0.435602 0.174144 Li\n0.685131 0.701757 0.174327 Li\n0.184684 0.201242 0.172722 Li\n0.048325 0.564714 0.826314 Li\n0.548535 0.064575 0.825990 Li\n0.814603 0.798193 0.825540 Li\n0.315014 0.298716 0.827069 Li\n0.436216 0.686457 0.354827 Fe\n0.063624 0.813617 0.645149 Fe\n0.936564 0.186483 0.354213 Fe\n0.563580 0.313353 0.646035 Fe\n0.776053 0.026011 0.072858 C\n0.276095 0.526401 0.073564 C\n0.723889 0.474042 0.927210 C\n0.223782 0.973663 0.926311 C\n0.706482 0.456137 0.409205 S\n0.206359 0.956728 0.408691 S\n0.793587 0.043866 0.590907 S\n0.293836 0.543196 0.591309 S\n0.304710 0.054678 0.063276 O\n0.804790 0.555325 0.064107 O\n0.195073 0.445418 0.936581 O\n0.695138 0.944777 0.935921 O\n0.918248 0.168262 0.119779 O\n0.418405 0.668438 0.120551 O\n0.581756 0.331747 0.880332 O\n0.081527 0.831563 0.879311 O\n0.720907 0.971245 0.175078 O\n0.220876 0.471293 0.175614 O\n0.778978 0.528786 0.824941 O\n0.279023 0.028774 0.824267 O\n0.672121 0.921971 0.446123 O\n0.172430 0.421952 0.446308 O\n0.827942 0.578095 0.553981 O\n0.327658 0.077998 0.553683 O\n0.567378 0.315464 0.431675 O\n0.065958 0.816735 0.430627 O\n0.932796 0.184473 0.568481 O\n0.434556 0.682823 0.569303 O\n0.619076 0.554103 0.320355 O\n0.120315 0.055473 0.319790 O\n0.805373 0.370432 0.320163 O\n0.305044 0.870169 0.319981 O\n0.694797 0.129625 0.680016 O\n0.195391 0.630178 0.679975 O\n0.880864 0.945811 0.679730 O\n0.379556 0.444308 0.680245 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Fe",
"C",
"S",
"O"
],
"chemical_system": "C-Fe-Li-O-S",
"density": 2.565667507327096,
"density_atomic": 0.0821129150697896,
"volume": 584.5609056651286,
"volume_molar": 7.333975118142679,
"formula_full": "Li8 Fe4 C4 S4 O28",
"formula_reduced": "Li2FeCSO7",
"formula_anonymous": "ABCD2E7",
"energy": -338.49292561,
"energy_per_atom": -7.051935950208333,
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"energy_uncorrected": -310.23292561,
"band_gap": 4.3531,
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"is_magnetic": true,
"total_magnetization": 1.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.428000Z",
"spacegroup": 11
},
{
"id": "mp-1196626",
"created_at": "2022-09-04T14:47:55.855360Z",
"structure_string": "Sr2 Co6 P8 O28\n1.0\n7.808517 0.000000 0.000000\n0.000000 7.561409 0.000000\n0.000000 3.596972 8.916459\nSr Co P O\n2 6 8 28\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.624896 0.313882 0.027587 Co\n0.124896 0.686118 0.472413 Co\n0.375104 0.686118 0.972413 Co\n0.875104 0.313882 0.527587 Co\n0.203964 0.387784 0.306088 P\n0.703964 0.612216 0.193912 P\n0.796036 0.612216 0.693912 P\n0.296036 0.387784 0.806088 P\n0.557700 0.103911 0.798276 P\n0.057700 0.896089 0.701724 P\n0.442300 0.896089 0.201724 P\n0.942300 0.103911 0.298276 P\n0.179858 0.876561 0.584584 O\n0.679858 0.123439 0.915416 O\n0.820142 0.123439 0.415416 O\n0.320142 0.876561 0.084584 O\n0.624051 0.657097 0.612448 O\n0.124051 0.342903 0.887552 O\n0.375949 0.342903 0.387552 O\n0.875949 0.657097 0.112448 O\n0.371625 0.182443 0.822470 O\n0.871625 0.817557 0.677530 O\n0.628375 0.817557 0.177530 O\n0.128375 0.182443 0.322470 O\n0.577669 0.526635 0.113415 O\n0.077669 0.473365 0.386585 O\n0.422331 0.473365 0.886585 O\n0.922331 0.526635 0.613415 O\n0.615311 0.228484 0.635436 O\n0.115311 0.771516 0.864564 O\n0.384689 0.771516 0.364564 O\n0.884689 0.228484 0.135436 O\n0.211566 0.497822 0.135200 O\n0.711566 0.502178 0.364800 O\n0.788434 0.502178 0.864800 O\n0.288434 0.497822 0.635200 O\n0.517719 0.901953 0.806594 O\n0.017719 0.098047 0.693406 O\n0.482281 0.098047 0.193406 O\n0.982281 0.901953 0.306594 O\n",
"nsites": 44,
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"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Co-O-P-Sr",
"density": 3.862638514662708,
"density_atomic": 0.08357742173487968,
"volume": 526.4579725798997,
"volume_molar": 7.205463670682673,
"formula_full": "Sr2 Co6 P8 O28",
"formula_reduced": "SrCo3(P2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -338.49880092,
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"updated_at": "2021-11-28T01:38:10.846000Z",
"spacegroup": 14
},
{
"id": "mp-1195864",
"created_at": "2022-09-04T14:43:19.733982Z",
"structure_string": "Ca10 P6 C1 O27\n1.0\n-6.935224 0.000000 0.000000\n0.149929 9.473084 0.000000\n-0.038939 -4.550825 -8.532465\nCa P C O\n10 6 1 27\ndirect\n0.022342 0.337295 0.682880 Ca\n0.490781 0.677054 0.344060 Ca\n0.989662 0.678134 0.320354 Ca\n0.516431 0.329851 0.660485 Ca\n0.241942 0.019976 0.251638 Ca\n0.763862 0.981170 0.724454 Ca\n0.251787 0.720014 0.723431 Ca\n0.258574 0.246640 0.994190 Ca\n0.758082 0.742853 0.998620 Ca\n0.764073 0.284372 0.267892 Ca\n0.256156 0.637073 0.035225 P\n0.760993 0.357469 0.966647 P\n0.252855 0.971225 0.598319 P\n0.256853 0.406494 0.380022 P\n0.760270 0.595701 0.627011 P\n0.745859 0.027515 0.394124 P\n0.489488 0.004106 0.001324 C\n0.255569 0.525648 0.855166 O\n0.763641 0.468951 0.147497 O\n0.266913 0.157509 0.681235 O\n0.251973 0.342661 0.502378 O\n0.758676 0.671957 0.515222 O\n0.737479 0.841856 0.327316 O\n0.250244 0.535196 0.124834 O\n0.773626 0.459299 0.877891 O\n0.215804 0.897394 0.417318 O\n0.178030 0.580228 0.453709 O\n0.803098 0.411832 0.536896 O\n0.816283 0.110352 0.569262 O\n0.075995 0.746804 0.089192 O\n0.575613 0.252224 0.906352 O\n0.088080 0.917361 0.671802 O\n0.126722 0.291553 0.238552 O\n0.562617 0.608480 0.707309 O\n0.545873 0.098279 0.398367 O\n0.934752 0.241757 0.916715 O\n0.437606 0.747764 0.091784 O\n0.887885 0.062634 0.288394 O\n0.918372 0.676685 0.755685 O\n0.464000 0.421957 0.330507 O\n0.443190 0.895212 0.615895 O\n0.499274 0.126782 0.137181 O\n0.644008 0.934773 0.927333 O\n0.315166 0.957709 0.945333 O\n",
"nsites": 44,
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"elements": [
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"C",
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],
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"density": 3.0529523995773635,
"density_atomic": 0.07849215988615812,
"volume": 560.5655400974547,
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"formula_full": "Ca10 P6 C1 O27",
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"energy": -338.51777895,
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"updated_at": "2021-11-28T01:36:18.153000Z",
"spacegroup": 1
},
{
"id": "mp-30076",
"created_at": "2022-09-04T14:39:22.338532Z",
"structure_string": "Sc12 Fe12 Si24\n1.0\n2.531899 -9.434054 0.000000\n2.531899 9.434054 0.000000\n0.000000 0.000000 14.227603\nSc Fe Si\n12 12 24\ndirect\n0.122955 0.877045 0.584572 Sc\n0.296128 0.703872 0.318876 Sc\n0.796128 0.203872 0.181124 Sc\n0.203872 0.796128 0.818876 Sc\n0.967135 0.032865 0.676933 Sc\n0.032865 0.967135 0.323067 Sc\n0.532865 0.467135 0.176933 Sc\n0.467135 0.532865 0.823067 Sc\n0.622955 0.377045 0.915428 Sc\n0.377045 0.622955 0.084572 Sc\n0.877045 0.122955 0.415428 Sc\n0.703872 0.296128 0.681124 Sc\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.588799 0.911201 0.750000 Fe\n0.911201 0.588799 0.250000 Fe\n0.411201 0.088799 0.250000 Fe\n0.088799 0.411201 0.750000 Fe\n0.540948 0.459052 0.623238 Fe\n0.459052 0.540948 0.376762 Fe\n0.959052 0.040948 0.123238 Fe\n0.040948 0.959052 0.876762 Fe\n0.359916 0.640084 0.492440 Si\n0.640084 0.359916 0.507560 Si\n0.140084 0.859916 0.992440 Si\n0.859916 0.140084 0.007560 Si\n0.264401 0.735599 0.643292 Si\n0.735599 0.264401 0.356708 Si\n0.235599 0.764401 0.143292 Si\n0.764401 0.235599 0.856708 Si\n0.412964 0.587036 0.643589 Si\n0.587036 0.412964 0.356411 Si\n0.087036 0.912964 0.143589 Si\n0.912964 0.087036 0.856411 Si\n0.332860 0.667140 0.899333 Si\n0.667140 0.332860 0.100667 Si\n0.167140 0.832860 0.399333 Si\n0.832860 0.167140 0.600667 Si\n0.835808 0.664192 0.750000 Si\n0.746657 0.746657 0.000000 Si\n0.164192 0.335808 0.250000 Si\n0.335808 0.164192 0.750000 Si\n0.246657 0.246657 0.500000 Si\n0.253343 0.253343 0.000000 Si\n0.753343 0.753343 0.500000 Si\n0.664192 0.835808 0.250000 Si\n",
"nsites": 48,
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"elements": [
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],
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"density": 4.60199161149854,
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"volume": 679.6830961193855,
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"formula_full": "Sc12 Fe12 Si24",
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"energy": -338.54047971,
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"updated_at": "2021-11-28T01:34:34.164000Z",
"spacegroup": 64
},
{
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