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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10388",
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"results": [
{
"id": "mp-1147729",
"created_at": "2022-09-04T14:43:09.274944Z",
"structure_string": "Li12 Zn3 P6 S24\n1.0\n10.247515 0.000000 0.000000\n2.630976 9.935766 0.000000\n4.218213 1.220121 9.296463\nLi Zn P S\n12 3 6 24\ndirect\n0.597024 0.238573 0.315275 Li\n0.423049 0.754594 0.665752 Li\n0.240526 0.250134 0.997270 Li\n0.912334 0.254690 0.683201 Li\n0.831613 0.499085 0.333989 Li\n0.503056 0.497638 0.995135 Li\n0.348415 0.990870 0.320953 Li\n0.994148 0.006833 0.010615 Li\n0.166265 0.510333 0.667954 Li\n0.542878 0.374996 0.656150 Li\n0.208343 0.363803 0.332255 Li\n0.048832 0.885287 0.677749 Li\n0.084226 0.752689 0.332351 Zn\n0.740482 0.749826 0.011720 Zn\n0.659967 0.000225 0.668041 Zn\n0.461384 0.622506 0.332230 P\n0.296728 0.131589 0.659603 P\n0.119489 0.630217 0.005507 P\n0.957539 0.122388 0.343780 P\n0.613718 0.123111 0.996589 P\n0.797997 0.621500 0.663556 P\n0.360778 0.168462 0.439370 S\n0.190305 0.680253 0.784687 S\n0.011995 0.172147 0.130522 S\n0.855809 0.681105 0.444798 S\n0.518527 0.672895 0.112040 S\n0.686965 0.169787 0.769790 S\n0.464831 0.781409 0.414487 S\n0.300677 0.297077 0.738942 S\n0.133281 0.793708 0.083163 S\n0.962313 0.284973 0.428140 S\n0.639206 0.283087 0.062727 S\n0.795768 0.793914 0.750865 S\n0.591446 0.450916 0.390210 S\n0.424459 0.964662 0.732055 S\n0.253613 0.460682 0.061426 S\n0.096243 0.951869 0.406893 S\n0.757163 0.958384 0.052584 S\n0.928923 0.467089 0.732436 S\n0.592731 0.579096 0.738300 S\n0.414555 0.075641 0.070647 S\n0.251137 0.574905 0.405961 S\n0.091250 0.084059 0.750791 S\n0.755288 0.068804 0.419391 S\n0.916392 0.579192 0.076770 S\n",
"nsites": 45,
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"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.1664606835130478,
"density_atomic": 0.04754171576033921,
"volume": 946.5371470152202,
"volume_molar": 12.66706651976549,
"formula_full": "Li12 Zn3 P6 S24",
"formula_reduced": "Li4Zn(PS4)2",
"formula_anonymous": "AB2C4D8",
"energy": -206.40072302,
"energy_per_atom": -4.586682733777778,
"energy_above_hull": null,
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"energy_uncorrected": -194.32872302,
"band_gap": 2.7876000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.424000Z",
"spacegroup": 1
},
{
"id": "mp-1041912",
"created_at": "2022-09-04T14:47:58.351615Z",
"structure_string": "Ca8 Co8 Si16 O48\n1.0\n5.428428 0.000000 0.000000\n0.000000 9.772382 0.000000\n0.000000 0.000000 18.989053\nCa Co Si O\n8 8 16 48\ndirect\n0.611926 0.146000 0.378597 Ca\n0.388074 0.854000 0.621403 Ca\n0.611926 0.646000 0.121403 Ca\n0.111926 0.854000 0.121403 Ca\n0.888074 0.146000 0.878597 Ca\n0.388074 0.354000 0.878597 Ca\n0.111926 0.354000 0.378597 Ca\n0.888074 0.646000 0.621403 Ca\n0.384531 0.993266 0.871877 Co\n0.615469 0.006734 0.128123 Co\n0.884531 0.006734 0.628123 Co\n0.115469 0.993266 0.371877 Co\n0.384531 0.493266 0.628123 Co\n0.615469 0.506734 0.371877 Co\n0.884531 0.506734 0.871877 Co\n0.115469 0.493266 0.128123 Co\n0.562397 0.665166 0.774738 Si\n0.749038 0.832340 0.474224 Si\n0.750962 0.832340 0.974224 Si\n0.937603 0.165166 0.225262 Si\n0.062397 0.334834 0.725262 Si\n0.437603 0.834834 0.274738 Si\n0.249038 0.667660 0.474224 Si\n0.749038 0.332340 0.025776 Si\n0.750962 0.332340 0.525776 Si\n0.937603 0.665166 0.274738 Si\n0.437603 0.334834 0.225262 Si\n0.562397 0.165166 0.725262 Si\n0.250962 0.167660 0.525776 Si\n0.062397 0.834834 0.774738 Si\n0.250962 0.667660 0.974224 Si\n0.249038 0.167660 0.025776 Si\n0.917476 0.518484 0.314578 O\n0.320959 0.032484 0.070420 O\n0.082524 0.481516 0.685422 O\n0.752658 0.349272 0.939836 O\n0.252658 0.150728 0.939836 O\n0.959073 0.212237 0.046011 O\n0.958077 0.654983 0.188871 O\n0.041923 0.845017 0.688871 O\n0.752658 0.849272 0.560164 O\n0.958077 0.154983 0.311129 O\n0.417476 0.481516 0.185422 O\n0.747342 0.349272 0.439836 O\n0.679041 0.967516 0.929580 O\n0.458077 0.845017 0.188871 O\n0.582524 0.018484 0.685422 O\n0.320959 0.532484 0.429580 O\n0.417476 0.981516 0.314578 O\n0.175140 0.759361 0.300772 O\n0.324860 0.759361 0.800772 O\n0.540927 0.712237 0.953989 O\n0.747342 0.849272 0.060164 O\n0.541923 0.654983 0.688871 O\n0.820959 0.467516 0.070420 O\n0.175140 0.259361 0.199228 O\n0.247342 0.150728 0.439836 O\n0.541923 0.154983 0.811129 O\n0.679041 0.467516 0.570420 O\n0.252658 0.650728 0.560164 O\n0.179041 0.532484 0.929580 O\n0.675140 0.740639 0.300772 O\n0.082524 0.981516 0.814578 O\n0.824860 0.740639 0.800772 O\n0.824860 0.240639 0.699228 O\n0.820959 0.967516 0.429580 O\n0.247342 0.650728 0.060164 O\n0.179041 0.032484 0.570420 O\n0.324860 0.259361 0.699228 O\n0.040927 0.787763 0.953989 O\n0.459073 0.787763 0.453989 O\n0.675140 0.240639 0.199228 O\n0.459073 0.287763 0.046011 O\n0.540927 0.212237 0.546011 O\n0.040927 0.287763 0.546011 O\n0.458077 0.345017 0.311129 O\n0.582524 0.518484 0.814578 O\n0.959073 0.712237 0.453989 O\n0.041923 0.345017 0.811129 O\n0.917476 0.018484 0.185422 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Si",
"O"
],
"chemical_system": "Ca-Co-O-Si",
"density": 3.312408478547051,
"density_atomic": 0.07941675969372036,
"volume": 1007.3440456212136,
"volume_molar": 7.582959545598512,
"formula_full": "Ca8 Co8 Si16 O48",
"formula_reduced": "CaCo(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -630.2064397,
"energy_per_atom": -7.87758049625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -584.1264397,
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"total_magnetization": 23.999945,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.070000Z",
"spacegroup": 61
},
{
"id": "mp-778715",
"created_at": "2022-09-04T14:47:36.915980Z",
"structure_string": "Li8 Mn16 F40\n1.0\n10.930012 0.000000 0.000000\n0.000000 5.520591 0.000000\n0.000000 5.018632 13.388659\nLi Mn F\n8 16 40\ndirect\n0.415676 0.278709 0.530045 Li\n0.934106 0.040789 0.731356 Li\n0.434106 0.959211 0.768644 Li\n0.915676 0.721291 0.969955 Li\n0.084324 0.278709 0.030045 Li\n0.565894 0.040789 0.231356 Li\n0.065894 0.959211 0.268644 Li\n0.584324 0.721291 0.469955 Li\n0.022588 0.572189 0.174499 Mn\n0.719362 0.165405 0.544883 Mn\n0.037446 0.360744 0.412428 Mn\n0.197662 0.089745 0.662523 Mn\n0.537446 0.639256 0.087572 Mn\n0.219362 0.834595 0.955117 Mn\n0.697662 0.910255 0.837477 Mn\n0.522588 0.427811 0.325501 Mn\n0.477412 0.572189 0.674499 Mn\n0.302338 0.089745 0.162523 Mn\n0.780638 0.165405 0.044883 Mn\n0.462554 0.360744 0.912428 Mn\n0.802338 0.910255 0.337477 Mn\n0.962554 0.639256 0.587572 Mn\n0.280638 0.834595 0.455117 Mn\n0.977412 0.427811 0.825501 Mn\n0.661600 0.904906 0.987574 F\n0.685810 0.518403 0.411193 F\n0.903679 0.850514 0.075401 F\n0.873647 0.043743 0.862012 F\n0.545197 0.186039 0.805417 F\n0.940955 0.695868 0.300252 F\n0.150688 0.478240 0.289936 F\n0.562823 0.361246 0.587583 F\n0.902097 0.346642 0.523593 F\n0.271982 0.973638 0.806194 F\n0.650688 0.521760 0.210064 F\n0.440955 0.304132 0.199748 F\n0.771982 0.026362 0.693806 F\n0.403679 0.149486 0.424599 F\n0.185810 0.481597 0.088807 F\n0.402097 0.653358 0.976407 F\n0.161600 0.095094 0.512426 F\n0.062823 0.638754 0.912417 F\n0.626353 0.043743 0.362012 F\n0.045197 0.813961 0.694583 F\n0.954803 0.186039 0.305417 F\n0.373647 0.956257 0.637988 F\n0.937177 0.361246 0.087583 F\n0.838400 0.904906 0.487574 F\n0.597903 0.346642 0.023593 F\n0.814190 0.518403 0.911193 F\n0.596321 0.850514 0.575401 F\n0.228018 0.973638 0.306194 F\n0.559045 0.695868 0.800252 F\n0.349312 0.478240 0.789936 F\n0.728018 0.026362 0.193806 F\n0.097903 0.653358 0.476407 F\n0.437177 0.638754 0.412417 F\n0.849312 0.521760 0.710064 F\n0.059045 0.304132 0.699748 F\n0.454803 0.813961 0.194583 F\n0.126353 0.956257 0.137988 F\n0.096321 0.149486 0.924599 F\n0.314190 0.481597 0.588807 F\n0.338400 0.095094 0.012426 F\n",
"nsites": 64,
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"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.4828953002094125,
"density_atomic": 0.0792203362869654,
"volume": 807.8733693854606,
"volume_molar": 7.601761166710498,
"formula_full": "Li8 Mn16 F40",
"formula_reduced": "LiMn2F5",
"formula_anonymous": "AB2C5",
"energy": -426.06790189,
"energy_per_atom": -6.65731096703125,
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"updated_at": "2021-11-28T01:38:11.663000Z",
"spacegroup": 14
},
{
"id": "mp-696335",
"created_at": "2022-09-04T14:48:07.737613Z",
"structure_string": "K8 Fe4 H8 O4 F20\n1.0\n4.956161 4.014075 -0.560786\n-4.956453 4.014760 0.563076\n-0.040399 0.004562 15.897534\nK Fe H O F\n8 4 8 4 20\ndirect\n0.298429 0.703864 0.481367 K\n0.298375 0.703779 0.981461 K\n0.703911 0.298662 0.268593 K\n0.703778 0.298623 0.768579 K\n0.701599 0.296174 0.018602 K\n0.701559 0.296321 0.518519 K\n0.296095 0.701386 0.231402 K\n0.295967 0.701306 0.731413 K\n0.796820 0.797081 0.875051 Fe\n0.203212 0.202816 0.624921 Fe\n0.796811 0.797123 0.374961 Fe\n0.203395 0.202823 0.125081 Fe\n0.096326 0.151022 0.422984 H\n0.096426 0.150980 0.923012 H\n0.150883 0.096516 0.327030 H\n0.150731 0.096520 0.827024 H\n0.903601 0.849122 0.077026 H\n0.903380 0.848992 0.576974 H\n0.849107 0.903557 0.172993 H\n0.849145 0.903634 0.672945 H\n0.055068 0.055505 0.374993 O\n0.055038 0.055546 0.874995 O\n0.944997 0.944518 0.125052 O\n0.944870 0.944486 0.624994 O\n0.554516 0.554620 0.374956 F\n0.554464 0.554494 0.875054 F\n0.445680 0.445435 0.125131 F\n0.445493 0.445433 0.624894 F\n0.870954 0.722225 0.495596 F\n0.870974 0.722260 0.995661 F\n0.722134 0.871811 0.254300 F\n0.721991 0.871472 0.754480 F\n0.129135 0.277748 0.004450 F\n0.129010 0.277760 0.504323 F\n0.277993 0.128232 0.245727 F\n0.277938 0.128438 0.745500 F\n0.986787 0.622084 0.343598 F\n0.986811 0.621951 0.843682 F\n0.621673 0.987109 0.406269 F\n0.621737 0.986947 0.906394 F\n0.013222 0.377910 0.156398 F\n0.013118 0.377893 0.656290 F\n0.378533 0.012824 0.093744 F\n0.378311 0.012996 0.593582 F\n",
"nsites": 44,
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],
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"formula_full": "K8 Fe4 H8 O4 F20",
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"spacegroup": 15
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{
"id": "mp-9126",
"created_at": "2022-09-04T14:45:26.720588Z",
"structure_string": "Sr1 Sb2 O6\n1.0\n2.676757 -4.636279 0.000000\n2.676757 4.636279 0.000000\n0.000000 0.000000 5.463474\nSr Sb O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.500000 Sb\n0.666667 0.333333 0.500000 Sb\n0.377194 0.377194 0.706086 O\n0.622806 0.000000 0.706086 O\n0.000000 0.622806 0.706086 O\n0.377194 0.000000 0.293914 O\n0.000000 0.377194 0.293914 O\n0.622806 0.622806 0.293914 O\n",
"nsites": 9,
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"Sb",
"O"
],
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"density": 5.230440839088431,
"density_atomic": 0.06636897694192162,
"volume": 135.60552557372927,
"volume_molar": 9.073728475986417,
"formula_full": "Sr1 Sb2 O6",
"formula_reduced": "Sr(SbO3)2",
"formula_anonymous": "AB2C6",
"energy": -61.11460714,
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"total_magnetization": 9.63e-05,
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"updated_at": "2021-11-28T01:36:59.781000Z",
"spacegroup": 162
},
{
"id": "mp-1173377",
"created_at": "2022-09-04T14:47:13.025009Z",
"structure_string": "Nd2 Pa2 O8\n1.0\n-2.757509 2.757509 5.447946\n2.757509 -2.757509 5.447946\n2.757509 2.757509 -5.447946\nNd Pa O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Nd\n0.250000 0.750000 0.500000 Nd\n0.000000 0.000000 0.000000 Pa\n0.750000 0.250000 0.500000 Pa\n0.375000 0.355528 0.480528 O\n0.875000 0.894471 0.519471 O\n0.105529 0.125000 0.480529 O\n0.644472 0.125000 0.019471 O\n0.875000 0.355529 0.980528 O\n0.644472 0.625000 0.519471 O\n0.105529 0.625000 0.980529 O\n0.375000 0.894471 0.019471 O\n",
"nsites": 12,
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"elements": [
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"Pa",
"O"
],
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"density": 8.804189718212463,
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"volume": 165.701585014814,
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"formula_full": "Nd2 Pa2 O8",
"formula_reduced": "NdPaO4",
"formula_anonymous": "ABC4",
"energy": -117.48102010999996,
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"spacegroup": 141
},
{
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