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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10178",
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"results": [
{
"id": "mp-1189283",
"created_at": "2022-09-04T14:47:28.941413Z",
"structure_string": "Rb4 Zn6 S8\n1.0\n-5.831217 0.000000 0.000000\n-2.915609 -5.602287 6.861425\n-2.915609 5.602287 6.861425\nRb Zn S\n4 6 8\ndirect\n0.735053 0.378564 0.621436 Rb\n0.264947 0.621436 0.378564 Rb\n0.764947 0.878564 0.121436 Rb\n0.235053 0.121436 0.878564 Rb\n0.750000 0.750000 0.750000 Zn\n0.250000 0.250000 0.250000 Zn\n0.250000 0.526750 0.973250 Zn\n0.250000 0.973250 0.526750 Zn\n0.750000 0.473250 0.026750 Zn\n0.750000 0.026750 0.473250 Zn\n0.568314 0.285245 0.019413 S\n0.127028 0.019413 0.285245 S\n0.931686 0.480587 0.214755 S\n0.372972 0.214755 0.480587 S\n0.431686 0.714755 0.980587 S\n0.872972 0.980587 0.714755 S\n0.068314 0.519413 0.785245 S\n0.627028 0.785245 0.519413 S\n",
"nsites": 18,
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"elements": [
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"density": 3.6701687594419634,
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"volume": 448.3001386026886,
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"formula_full": "Rb4 Zn6 S8",
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"spacegroup": 72
},
{
"id": "mp-1214378",
"created_at": "2022-09-04T14:48:10.583019Z",
"structure_string": "C32 S16\n1.0\n-5.074427 0.000000 0.191564\n-0.277546 0.000000 -11.395631\n0.000000 -16.699111 0.000000\nC S\n32 16\ndirect\n0.813275 0.884919 0.954035 C\n0.186725 0.115081 0.454035 C\n0.951700 0.401010 0.535629 C\n0.048300 0.598990 0.035629 C\n0.949822 0.186862 0.562764 C\n0.050178 0.813138 0.062764 C\n0.871095 0.988219 0.994897 C\n0.128905 0.011781 0.494897 C\n0.916156 0.784495 0.992685 C\n0.083844 0.215505 0.492685 C\n0.369161 0.976526 0.367959 C\n0.630839 0.023474 0.867959 C\n0.580057 0.832510 0.818801 C\n0.419943 0.167490 0.318801 C\n0.464750 0.683002 0.729413 C\n0.535250 0.316998 0.229413 C\n0.679419 0.610184 0.842432 C\n0.320581 0.389816 0.342432 C\n0.859744 0.471473 0.928913 C\n0.140256 0.528527 0.428913 C\n0.635217 0.507504 0.799307 C\n0.364783 0.492496 0.299307 C\n0.914467 0.662268 0.977530 C\n0.085533 0.337732 0.477530 C\n0.674924 0.905128 0.881778 C\n0.325076 0.094872 0.381778 C\n0.808519 0.589500 0.916253 C\n0.191481 0.410500 0.416253 C\n0.583452 0.710742 0.802201 C\n0.416548 0.289258 0.302201 C\n0.461469 0.896604 0.758169 C\n0.538531 0.103396 0.258169 C\n0.533081 0.952461 0.277181 S\n0.466919 0.047539 0.777181 S\n0.826294 0.310133 0.611501 S\n0.173706 0.689867 0.111501 S\n0.948751 0.036294 0.582592 S\n0.051249 0.963706 0.082592 S\n0.465145 0.532171 0.709692 S\n0.534855 0.467829 0.209692 S\n0.753234 0.383738 0.848913 S\n0.246766 0.616262 0.348913 S\n0.757464 0.112304 0.944717 S\n0.242536 0.887696 0.444717 S\n0.347957 0.807268 0.679986 S\n0.652043 0.192732 0.179986 S\n0.956105 0.552061 0.516161 S\n0.043895 0.447939 0.016161 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
"C",
"S"
],
"chemical_system": "C-S",
"density": 1.5417316287738017,
"density_atomic": 0.04966190494930198,
"volume": 966.5356181765771,
"volume_molar": 12.12627821294367,
"formula_full": "C32 S16",
"formula_reduced": "C2S",
"formula_anonymous": "AB2",
"energy": -354.94697147,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.596000Z",
"spacegroup": 4
},
{
"id": "mp-752869",
"created_at": "2022-09-04T14:45:29.590871Z",
"structure_string": "Li8 V4 P8 O28\n1.0\n-6.640911 0.000000 0.000000\n2.628272 8.939840 0.000000\n-0.283532 -4.249059 -9.515869\nLi V P O\n8 4 8 28\ndirect\n0.050045 0.211575 0.519331 Li\n0.643848 0.076089 0.621072 Li\n0.599194 0.509170 0.973045 Li\n0.163090 0.108383 0.126713 Li\n0.167415 0.486639 0.031533 Li\n0.865184 0.892402 0.891506 Li\n0.346914 0.922923 0.378642 Li\n0.931600 0.829078 0.500105 Li\n0.364746 0.501694 0.739951 V\n0.723547 0.098202 0.225608 V\n0.282409 0.892616 0.771715 V\n0.625555 0.489887 0.251728 V\n0.076728 0.179411 0.797123 P\n0.698186 0.189205 0.945439 P\n0.557022 0.289132 0.461516 P\n0.121261 0.446460 0.297459 P\n0.868650 0.540829 0.698580 P\n0.437953 0.706516 0.532840 P\n0.309259 0.802469 0.052774 P\n0.927368 0.807643 0.196400 P\n0.100597 0.057927 0.855732 O\n0.568444 0.084895 0.803509 O\n0.279135 0.317565 0.820983 O\n0.961599 0.091961 0.647246 O\n0.028396 0.448162 0.689591 O\n0.928313 0.279565 0.905619 O\n0.630790 0.142361 0.456890 O\n0.037312 0.268635 0.283698 O\n0.359053 0.301343 0.536639 O\n0.380609 0.654206 0.960599 O\n0.538370 0.275162 0.309226 O\n0.695223 0.520638 0.795983 O\n0.741037 0.082877 0.015571 O\n0.248470 0.542476 0.454113 O\n0.743900 0.455752 0.540285 O\n0.269212 0.908586 0.982190 O\n0.287929 0.462706 0.193772 O\n0.457788 0.713770 0.682840 O\n0.620390 0.331935 0.037307 O\n0.633716 0.694779 0.455092 O\n0.965541 0.721410 0.724255 O\n0.367338 0.856499 0.543395 O\n0.082119 0.709391 0.092319 O\n0.955233 0.528188 0.295442 O\n0.037354 0.892566 0.346570 O\n0.720319 0.674020 0.170867 O\n0.439952 0.906321 0.194247 O\n0.910737 0.931796 0.137697 O\n",
"nsites": 48,
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"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.807224920834799,
"density_atomic": 0.0849640834059385,
"volume": 564.9445986566728,
"volume_molar": 7.087866447317064,
"formula_full": "Li8 V4 P8 O28",
"formula_reduced": "Li2VP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -360.44627235,
"energy_per_atom": -7.509297340625,
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"updated_at": "2021-11-28T01:37:11.642000Z",
"spacegroup": 1
},
{
"id": "mp-1232103",
"created_at": "2022-09-04T14:44:19.850060Z",
"structure_string": "Tb8 Mg4 S16\n1.0\n7.231922 -0.027120 0.659690\n-0.089310 8.305735 1.311099\n0.106032 0.141870 12.931789\nTb Mg S\n8 4 16\ndirect\n0.135192 0.700208 0.693605 Tb\n0.864808 0.299792 0.306395 Tb\n0.241409 0.872117 0.000640 Tb\n0.758591 0.127883 0.999360 Tb\n0.367945 0.555102 0.304678 Tb\n0.632055 0.444898 0.695322 Tb\n0.366178 0.042373 0.308337 Tb\n0.633822 0.957627 0.691663 Tb\n0.133916 0.200483 0.699959 Mg\n0.866084 0.799517 0.300041 Mg\n0.249140 0.377692 0.996185 Mg\n0.750860 0.622308 0.003815 Mg\n0.093201 0.644479 0.897351 S\n0.906799 0.355521 0.102649 S\n0.107710 0.155899 0.892151 S\n0.892290 0.844101 0.107849 S\n0.168257 0.781140 0.372084 S\n0.831743 0.218860 0.627916 S\n0.191534 0.281749 0.375653 S\n0.808466 0.718251 0.624347 S\n0.302961 0.979700 0.629407 S\n0.697039 0.020300 0.370593 S\n0.304817 0.455698 0.628763 S\n0.695183 0.544302 0.371237 S\n0.393540 0.103812 0.104115 S\n0.606460 0.896188 0.895885 S\n0.404971 0.592321 0.101366 S\n0.595029 0.407679 0.898634 S\n",
"nsites": 28,
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"elements": [
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"Mg",
"S"
],
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"density": 4.032766678322526,
"density_atomic": 0.036138509021365575,
"volume": 774.7967682741428,
"volume_molar": 16.664054281928536,
"formula_full": "Tb8 Mg4 S16",
"formula_reduced": "Tb2MgS4",
"formula_anonymous": "AB2C4",
"energy": -164.91121262,
"energy_per_atom": -5.889686165,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:27.179000Z",
"spacegroup": 2
},
{
"id": "mp-1094108",
"created_at": "2022-09-04T14:40:39.668435Z",
"structure_string": "Na4 Zn4 S6\n1.0\n7.069572 0.000000 0.000000\n0.000000 7.018963 0.000000\n0.000000 3.313865 6.213627\nNa Zn S\n4 4 6\ndirect\n0.836995 0.855092 0.401293 Na\n0.336995 0.144908 0.098707 Na\n0.163005 0.144908 0.598707 Na\n0.663005 0.855092 0.901293 Na\n0.117737 0.658783 0.068955 Zn\n0.617737 0.341217 0.431045 Zn\n0.882263 0.341217 0.931045 Zn\n0.382263 0.658783 0.568955 Zn\n0.406113 0.635333 0.241293 S\n0.906113 0.364667 0.258707 S\n0.593887 0.364667 0.758707 S\n0.093887 0.635333 0.741293 S\n0.000000 0.000000 0.000000 S\n0.500000 0.000000 0.500000 S\n",
"nsites": 14,
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"elements": [
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"Zn",
"S"
],
"chemical_system": "Na-S-Zn",
"density": 2.9404826140407754,
"density_atomic": 0.04540636975841624,
"volume": 308.3267848649153,
"volume_molar": 13.26276641810541,
"formula_full": "Na4 Zn4 S6",
"formula_reduced": "Na2Zn2S3",
"formula_anonymous": "A2B2C3",
"energy": -50.74495786,
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"updated_at": "2021-11-28T01:35:04.168000Z",
"spacegroup": 14
},
{
"id": "mp-761694",
"created_at": "2022-09-04T14:42:03.498106Z",
"structure_string": "Li1 Sn3 Sb1 P6 O24\n1.0\n8.753489 0.000000 0.000000\n-4.361752 7.592278 0.000000\n-4.363312 -2.525253 7.193519\nLi Sn Sb P O\n1 3 1 6 24\ndirect\n0.990795 0.498837 0.504242 Li\n0.718633 0.857346 0.583722 Sn\n0.289761 0.644011 0.928710 Sn\n0.714990 0.354072 0.074844 Sn\n0.281475 0.139324 0.420510 Sb\n0.794374 0.255344 0.747807 P\n0.209181 0.955289 0.748293 P\n0.500420 0.455541 0.253707 P\n0.495159 0.535804 0.748951 P\n0.791043 0.038225 0.247885 P\n0.212724 0.749837 0.260246 P\n0.612698 0.609437 0.428287 O\n0.206762 0.709968 0.086420 O\n0.788822 0.983478 0.411292 O\n0.828798 0.100946 0.747333 O\n0.368134 0.481340 0.072167 O\n0.574161 0.194694 0.569199 O\n0.021817 0.925761 0.747651 O\n0.963785 0.429332 0.736472 O\n0.592547 0.885014 0.059228 O\n0.196551 0.771808 0.733547 O\n0.335206 0.262146 0.247725 O\n0.310100 0.534868 0.733957 O\n0.193238 0.001238 0.571867 O\n0.678958 0.446330 0.265706 O\n0.812224 0.225600 0.262777 O\n0.658746 0.723493 0.755434 O\n0.416007 0.111688 0.929347 O\n0.379143 0.378125 0.569475 O\n0.029600 0.581222 0.261200 O\n0.986143 0.070924 0.253884 O\n0.420429 0.805191 0.442292 O\n0.619709 0.502881 0.927332 O\n0.179726 0.910162 0.253426 O\n0.812893 0.301630 0.926923 O\n",
"nsites": 35,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-O-P-Sb-Sn",
"density": 3.663249880531637,
"density_atomic": 0.07321049732959067,
"volume": 478.0735178239731,
"volume_molar": 8.225788622755243,
"formula_full": "Li1 Sn3 Sb1 P6 O24",
"formula_reduced": "LiSn3Sb(PO4)6",
"formula_anonymous": "ABC3D6E24",
"energy": -255.63033523,
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"updated_at": "2021-11-28T01:35:32.708000Z",
"spacegroup": 1
},
{
"id": "mp-757311",
"created_at": "2022-09-04T14:39:41.330655Z",
"structure_string": "Li4 Fe6 Si12 O32\n1.0\n7.020283 0.000000 0.000000\n1.273034 9.670015 0.000000\n3.465783 1.346180 9.599236\nLi Fe Si O\n4 6 12 32\ndirect\n0.858663 0.888220 0.468900 Li\n0.836348 0.578666 0.814614 Li\n0.163652 0.421334 0.185386 Li\n0.141337 0.111780 0.531100 Li\n0.420476 0.857821 0.473721 Fe\n0.849414 0.892625 0.090453 Fe\n0.347631 0.876495 0.110618 Fe\n0.652369 0.123505 0.889382 Fe\n0.150586 0.107375 0.909547 Fe\n0.579524 0.142179 0.526279 Fe\n0.994546 0.861007 0.758163 Si\n0.548699 0.867034 0.766990 Si\n0.217317 0.679654 0.933293 Si\n0.252715 0.617138 0.349838 Si\n0.644746 0.599958 0.134408 Si\n0.792251 0.598863 0.386810 Si\n0.207749 0.401137 0.613190 Si\n0.355254 0.400042 0.865592 Si\n0.747285 0.382862 0.650162 Si\n0.782683 0.320346 0.066707 Si\n0.451301 0.132966 0.233010 Si\n0.005454 0.138993 0.241837 Si\n0.945714 0.977326 0.866475 O\n0.451058 0.975023 0.882832 O\n0.134605 0.912403 0.602649 O\n0.541468 0.933760 0.614344 O\n0.787353 0.808324 0.746714 O\n0.071234 0.708354 0.833551 O\n0.268658 0.782420 0.341461 O\n0.442412 0.718516 0.829398 O\n0.651830 0.761652 0.070332 O\n0.714750 0.758829 0.407556 O\n0.132512 0.767424 0.062720 O\n0.240971 0.507731 0.983192 O\n0.242449 0.443055 0.749111 O\n0.039557 0.566795 0.348828 O\n0.407424 0.560867 0.204950 O\n0.305013 0.521320 0.482439 O\n0.694987 0.478680 0.517561 O\n0.592576 0.439133 0.795050 O\n0.960443 0.433205 0.651172 O\n0.757551 0.556945 0.250889 O\n0.759029 0.492269 0.016808 O\n0.867488 0.232576 0.937280 O\n0.285250 0.241171 0.592444 O\n0.348170 0.238348 0.929668 O\n0.557588 0.281484 0.170602 O\n0.731342 0.217580 0.658539 O\n0.928766 0.291646 0.166449 O\n0.212647 0.191676 0.253286 O\n0.458532 0.066240 0.385656 O\n0.865395 0.087597 0.397351 O\n0.548942 0.024977 0.117168 O\n0.054286 0.022674 0.133525 O\n",
"nsites": 54,
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"elements": [
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],
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"density": 3.087992459204094,
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"volume": 651.6560572879293,
"volume_molar": 7.2673416742491375,
"formula_full": "Li4 Fe6 Si12 O32",
"formula_reduced": "Li2Fe3(Si3O8)2",
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"energy": -430.81634678,
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"spacegroup": 2
},
{
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"id": "mp-608555",
"created_at": "2022-09-04T14:43:43.044086Z",
"structure_string": "Cs2 Sn1 Cl6\n1.0\n0.000000 5.332945 5.332945\n5.332945 0.000000 5.332945\n5.332945 5.332945 0.000000\nCs Sn Cl\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Sn\n0.732922 0.732922 0.267078 Cl\n0.267078 0.732922 0.732922 Cl\n0.732922 0.267078 0.732922 Cl\n0.267078 0.267078 0.732922 Cl\n0.732922 0.267078 0.267078 Cl\n0.267078 0.732922 0.267078 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Cs",
"Sn",
"Cl"
],
"chemical_system": "Cl-Cs-Sn",
"density": 3.26938358152157,
"density_atomic": 0.029669566411530603,
"volume": 303.34113667742355,
"volume_molar": 20.29736692633159,
"formula_full": "Cs2 Sn1 Cl6",
"formula_reduced": "Cs2SnCl6",
"formula_anonymous": "AB2C6",
"energy": -34.1927431,
"energy_per_atom": -3.7991936777777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.5087431,
"band_gap": 2.59,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002812,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.252000Z",
"spacegroup": 225
}
]
}