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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=11568",
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"results": [
{
"id": "mp-1261461",
"created_at": "2022-09-04T14:45:39.036704Z",
"structure_string": "Li8 Si16 Ni4 O40\n1.0\n6.922586 0.000000 0.308177\n0.000000 10.099924 0.000000\n-0.257417 0.000000 14.158748\nLi Si Ni O\n8 16 4 40\ndirect\n0.158554 0.684671 0.948977 Li\n0.195877 0.400388 0.247592 Li\n0.304123 0.900388 0.252408 Li\n0.341446 0.184671 0.551023 Li\n0.658554 0.815329 0.448977 Li\n0.695877 0.099612 0.747592 Li\n0.804123 0.599612 0.752408 Li\n0.841446 0.315329 0.051023 Li\n0.006837 0.765237 0.365904 Si\n0.985987 0.044626 0.340033 Si\n0.225425 0.478047 0.670682 Si\n0.241155 0.236886 0.953958 Si\n0.258845 0.736886 0.546042 Si\n0.274575 0.978047 0.829318 Si\n0.506837 0.734763 0.865904 Si\n0.485987 0.455374 0.840033 Si\n0.514013 0.544626 0.159967 Si\n0.493163 0.265237 0.134096 Si\n0.725425 0.021953 0.170682 Si\n0.741155 0.263114 0.453958 Si\n0.758845 0.763114 0.046042 Si\n0.774575 0.521953 0.329318 Si\n0.014013 0.955374 0.659967 Si\n0.993163 0.234763 0.634096 Si\n0.050921 0.629011 0.169582 Ni\n0.449079 0.129011 0.330418 Ni\n0.550921 0.870989 0.669582 Ni\n0.949079 0.370989 0.830418 Ni\n0.075358 0.953701 0.771521 O\n0.104905 0.822276 0.611686 O\n0.029384 0.305195 0.955419 O\n0.045353 0.512854 0.740707 O\n0.106405 0.091586 0.606903 O\n0.098994 0.769679 0.260667 O\n0.182911 0.333789 0.616173 O\n0.234351 0.086391 0.912269 O\n0.173799 0.727939 0.439930 O\n0.265649 0.586391 0.587731 O\n0.317089 0.833789 0.883827 O\n0.285847 0.529144 0.151641 O\n0.214153 0.029144 0.348359 O\n0.326201 0.227939 0.060070 O\n0.393595 0.591587 0.893097 O\n0.454646 0.012854 0.759293 O\n0.470616 0.805195 0.544581 O\n0.395095 0.322276 0.888314 O\n0.424642 0.453701 0.728479 O\n0.401006 0.269679 0.239333 O\n0.598994 0.730321 0.760667 O\n0.575358 0.546299 0.271521 O\n0.604905 0.677724 0.111686 O\n0.529384 0.194805 0.455419 O\n0.545353 0.987146 0.240707 O\n0.606405 0.408413 0.106903 O\n0.673799 0.772061 0.939930 O\n0.785847 0.970856 0.651641 O\n0.714153 0.470856 0.848359 O\n0.682911 0.166211 0.116173 O\n0.734351 0.413609 0.412269 O\n0.826201 0.272061 0.560070 O\n0.765649 0.913609 0.087731 O\n0.817089 0.666211 0.383827 O\n0.901006 0.230321 0.739333 O\n0.893595 0.908413 0.393097 O\n0.954647 0.487146 0.259293 O\n0.970616 0.694805 0.044581 O\n0.895095 0.177724 0.388314 O\n0.924642 0.046299 0.228479 O\n",
"nsites": 68,
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"elements": [
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"Ni",
"O"
],
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"density": 2.312352073767915,
"density_atomic": 0.06863509427500797,
"volume": 990.7467996989518,
"volume_molar": 8.774142184274432,
"formula_full": "Li8 Si16 Ni4 O40",
"formula_reduced": "Li2Si4NiO10",
"formula_anonymous": "AB2C4D10",
"energy": -514.8629406800001,
"energy_per_atom": -7.571513833529413,
"energy_above_hull": null,
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"energy_uncorrected": -477.21894068,
"band_gap": 4.2622,
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"is_magnetic": true,
"total_magnetization": 7.9998964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.514000Z",
"spacegroup": 14
},
{
"id": "mp-989577",
"created_at": "2022-09-04T14:47:10.328112Z",
"structure_string": "Li1 Tl2 Ga1 F6\n1.0\n0.000000 4.185252 4.185252\n4.185252 0.000000 4.185252\n4.185252 4.185252 0.000000\nLi Tl Ga F\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.500000 0.500000 0.500000 Ga\n0.267136 0.732864 0.732864 F\n0.267136 0.732864 0.267136 F\n0.732864 0.267136 0.732864 F\n0.732864 0.732864 0.267136 F\n0.267136 0.267136 0.732864 F\n0.732864 0.267136 0.267136 F\n",
"nsites": 10,
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"elements": [
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"Tl",
"Ga",
"F"
],
"chemical_system": "F-Ga-Li-Tl",
"density": 6.788693975587968,
"density_atomic": 0.06820326515450771,
"volume": 146.62054635281748,
"volume_molar": 8.829695684447715,
"formula_full": "Li1 Tl2 Ga1 F6",
"formula_reduced": "LiTl2GaF6",
"formula_anonymous": "ABC2D6",
"energy": -47.62248804000001,
"energy_per_atom": -4.762248804,
"energy_above_hull": null,
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"energy_uncorrected": -44.85048804,
"band_gap": 4.262300000000001,
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"total_magnetization": 7.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.393000Z",
"spacegroup": 225
},
{
"id": "mp-1196488",
"created_at": "2022-09-04T14:43:01.292396Z",
"structure_string": "Zn8 H40 Cl16 O20\n1.0\n10.025693 0.000000 0.000000\n0.000000 7.412434 0.000000\n0.000000 4.122951 15.143803\nZn H Cl O\n8 40 16 20\ndirect\n0.271768 0.625959 0.654665 Zn\n0.228232 0.625959 0.154665 Zn\n0.728232 0.374041 0.345335 Zn\n0.771768 0.374041 0.845335 Zn\n0.268643 0.121899 0.855392 Zn\n0.231357 0.121899 0.355392 Zn\n0.731357 0.878101 0.144608 Zn\n0.768643 0.878101 0.644608 Zn\n0.102524 0.712020 0.513719 H\n0.397476 0.712020 0.013719 H\n0.897476 0.287980 0.486281 H\n0.602524 0.287980 0.986281 H\n0.151642 0.505437 0.529811 H\n0.348358 0.505437 0.029811 H\n0.848358 0.494563 0.470189 H\n0.651642 0.494563 0.970189 H\n0.339749 0.997464 0.613075 H\n0.160251 0.997464 0.113075 H\n0.660251 0.002536 0.386925 H\n0.839749 0.002536 0.886925 H\n0.181572 0.986616 0.611515 H\n0.318428 0.986616 0.111515 H\n0.818428 0.013384 0.388485 H\n0.681572 0.013384 0.888485 H\n0.519273 0.619650 0.576160 H\n0.980727 0.619650 0.076160 H\n0.480727 0.380350 0.423840 H\n0.019273 0.380350 0.923840 H\n0.416783 0.729014 0.505801 H\n0.083217 0.729014 0.005801 H\n0.583217 0.270986 0.494199 H\n0.916783 0.270986 0.994199 H\n0.097858 0.735412 0.773207 H\n0.402142 0.735412 0.273207 H\n0.902142 0.264588 0.226793 H\n0.597858 0.264588 0.726793 H\n0.047033 0.550588 0.747767 H\n0.452967 0.550588 0.247767 H\n0.952967 0.449412 0.252233 H\n0.547033 0.449412 0.752233 H\n0.449329 0.743012 0.769577 H\n0.050671 0.743012 0.269577 H\n0.550671 0.256988 0.230423 H\n0.949329 0.256988 0.730423 H\n0.374510 0.557410 0.815333 H\n0.125490 0.557410 0.315333 H\n0.625490 0.442590 0.184667 H\n0.874510 0.442590 0.684667 H\n0.281405 0.280732 0.704673 Cl\n0.218595 0.280732 0.204673 Cl\n0.718595 0.719268 0.295327 Cl\n0.781405 0.719268 0.795327 Cl\n0.449785 0.926777 0.885376 Cl\n0.050215 0.926777 0.385376 Cl\n0.550215 0.073223 0.114624 Cl\n0.949785 0.073223 0.614624 Cl\n0.255857 0.346992 0.929870 Cl\n0.244143 0.346992 0.429870 Cl\n0.744143 0.653008 0.070130 Cl\n0.755857 0.653008 0.570130 Cl\n0.080700 0.937215 0.870154 Cl\n0.419300 0.937215 0.370154 Cl\n0.919300 0.062785 0.129846 Cl\n0.580700 0.062785 0.629846 Cl\n0.125515 0.598388 0.560857 O\n0.374485 0.598388 0.060857 O\n0.874485 0.401612 0.439143 O\n0.625515 0.401612 0.939143 O\n0.264326 0.919092 0.606038 O\n0.235674 0.919092 0.106038 O\n0.735674 0.080908 0.393962 O\n0.764326 0.080908 0.893962 O\n0.423590 0.629914 0.561655 O\n0.076410 0.629914 0.061655 O\n0.576410 0.370086 0.438345 O\n0.923590 0.370086 0.938345 O\n0.123673 0.634897 0.746455 O\n0.376327 0.634897 0.246455 O\n0.876327 0.365103 0.253545 O\n0.623673 0.365103 0.753545 O\n0.419408 0.623773 0.759703 O\n0.080592 0.623773 0.259703 O\n0.580592 0.376227 0.240297 O\n0.919408 0.376227 0.740297 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Zn",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Zn",
"density": 2.140691649457124,
"density_atomic": 0.07463956391894128,
"volume": 1125.4085044122735,
"volume_molar": 8.068295745323562,
"formula_full": "Zn8 H40 Cl16 O20",
"formula_reduced": "Zn2H10Cl4O5",
"formula_anonymous": "A2B4C5D10",
"energy": -386.00127329,
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"updated_at": "2021-11-28T01:36:01.095000Z",
"spacegroup": 14
},
{
"id": "mp-545756",
"created_at": "2022-09-04T14:44:23.795941Z",
"structure_string": "Zn1 S1 O4\n1.0\n0.000000 3.929430 3.929430\n3.929430 0.000000 3.929430\n3.929430 3.929430 0.000000\nZn S O\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Zn\n0.500000 0.500000 0.500000 S\n0.391768 0.824696 0.391768 O\n0.824696 0.391768 0.391768 O\n0.391768 0.391768 0.824696 O\n0.391768 0.391768 0.391768 O\n",
"nsites": 6,
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"elements": [
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"O"
],
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"density": 2.20966573339221,
"density_atomic": 0.04944616174101863,
"volume": 121.3441001027716,
"volume_molar": 12.17918752024035,
"formula_full": "Zn1 S1 O4",
"formula_reduced": "ZnSO4",
"formula_anonymous": "ABC4",
"energy": -36.13795467,
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"updated_at": "2021-11-28T01:36:38.117000Z",
"spacegroup": 216
},
{
"id": "mp-7849",
"created_at": "2022-09-04T14:39:31.252953Z",
"structure_string": "Al1 As1 O4\n1.0\n-2.585087 2.585087 3.813729\n2.585087 -2.585087 3.813729\n2.585087 2.585087 -3.813729\nAl As O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.750000 0.250000 0.500000 As\n0.001580 0.617375 0.869719 O\n0.868138 0.998420 0.615794 O\n0.747656 0.131862 0.130281 O\n0.382625 0.252344 0.384206 O\n",
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],
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"volume": 101.94364269223212,
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"spacegroup": 82
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{
"id": "mp-554529",
"created_at": "2022-09-04T14:41:36.623844Z",
"structure_string": "Ba24 Ti12 O48\n1.0\n6.209267 0.000000 0.000000\n0.000000 10.693163 0.000000\n0.000000 0.000000 23.328577\nBa Ti O\n24 12 48\ndirect\n0.236931 0.578282 0.110292 Ba\n0.261851 0.201216 0.164461 Ba\n0.761851 0.798784 0.835539 Ba\n0.714659 0.428476 0.555139 Ba\n0.760002 0.073484 0.720115 Ba\n0.712570 0.799813 0.502370 Ba\n0.236931 0.921718 0.610292 Ba\n0.747987 0.801735 0.169737 Ba\n0.712570 0.700187 0.002370 Ba\n0.736931 0.078282 0.389708 Ba\n0.747987 0.698265 0.669737 Ba\n0.261851 0.298784 0.664461 Ba\n0.214659 0.571524 0.444861 Ba\n0.760002 0.426516 0.220115 Ba\n0.761851 0.701216 0.335539 Ba\n0.736931 0.421718 0.889708 Ba\n0.212570 0.200187 0.497630 Ba\n0.714659 0.071524 0.055139 Ba\n0.247987 0.198265 0.830263 Ba\n0.247987 0.301735 0.330263 Ba\n0.214659 0.928476 0.944861 Ba\n0.212570 0.299813 0.997630 Ba\n0.260002 0.573484 0.779885 Ba\n0.260002 0.926516 0.279885 Ba\n0.244685 0.585592 0.927476 Ti\n0.720011 0.085686 0.905299 Ti\n0.251596 0.913017 0.759510 Ti\n0.744685 0.414408 0.072524 Ti\n0.244685 0.914408 0.427476 Ti\n0.220011 0.914314 0.094701 Ti\n0.220011 0.585686 0.594701 Ti\n0.744685 0.085592 0.572524 Ti\n0.720011 0.414314 0.405299 Ti\n0.251596 0.586983 0.259510 Ti\n0.751596 0.413017 0.740490 Ti\n0.751596 0.086983 0.240490 Ti\n0.485836 0.648432 0.575305 O\n0.963297 0.204871 0.251289 O\n0.463297 0.795129 0.748711 O\n0.530509 0.203149 0.580676 O\n0.173349 0.061054 0.390285 O\n0.181205 0.436735 0.555413 O\n0.191543 0.560618 0.334699 O\n0.316382 0.554491 0.001722 O\n0.816382 0.445509 0.998278 O\n0.997599 0.639881 0.227013 O\n0.320118 0.061441 0.723002 O\n0.816382 0.054491 0.498278 O\n0.173349 0.438946 0.890285 O\n0.995237 0.140565 0.606457 O\n0.011423 0.697791 0.573641 O\n0.690911 0.444782 0.329395 O\n0.463297 0.704871 0.248711 O\n0.997599 0.860119 0.727013 O\n0.681205 0.936735 0.944587 O\n0.963297 0.295129 0.751289 O\n0.191543 0.939382 0.834699 O\n0.530509 0.296851 0.080676 O\n0.820118 0.938559 0.276998 O\n0.985836 0.351568 0.424695 O\n0.690911 0.055218 0.829395 O\n0.497599 0.360119 0.772987 O\n0.190911 0.555218 0.670605 O\n0.673349 0.938946 0.609715 O\n0.495237 0.640565 0.893543 O\n0.320118 0.438559 0.223002 O\n0.030509 0.703149 0.919324 O\n0.673349 0.561054 0.109715 O\n0.181205 0.063265 0.055413 O\n0.030509 0.796851 0.419324 O\n0.190911 0.944782 0.170605 O\n0.691543 0.060618 0.165301 O\n0.691543 0.439382 0.665301 O\n0.681205 0.563265 0.444587 O\n0.985836 0.148432 0.924695 O\n0.316382 0.945509 0.501722 O\n0.995237 0.359435 0.106457 O\n0.011423 0.802209 0.073641 O\n0.820118 0.561441 0.776998 O\n0.497599 0.139881 0.272987 O\n0.495237 0.859435 0.393543 O\n0.485836 0.851568 0.075305 O\n0.511423 0.197791 0.926359 O\n0.511423 0.302209 0.426359 O\n",
"nsites": 84,
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"elements": [
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"chemical_system": "Ba-O-Ti",
"density": 4.972399005065214,
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"volume": 1548.9406251116914,
"volume_molar": 11.104688658696423,
"formula_full": "Ba24 Ti12 O48",
"formula_reduced": "Ba2TiO4",
"formula_anonymous": "AB2C4",
"energy": -663.71101015,
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"updated_at": "2021-11-28T01:35:28.382000Z",
"spacegroup": 33
},
{
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