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{
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"results": [
{
"id": "mp-1223578",
"created_at": "2022-09-04T14:46:03.563315Z",
"structure_string": "K4 Mg8 Al4 Fe4 Si12 O48\n1.0\n7.853746 4.667186 -1.338605\n5.209494 -9.274500 -0.836926\n-2.766662 4.682660 -10.022713\nK Mg Al Fe Si O\n4 8 4 4 12 48\ndirect\n0.247709 0.635111 0.026679 K\n0.247704 0.135130 0.026714 K\n0.747708 0.385130 0.026680 K\n0.747699 0.885114 0.026681 K\n0.169547 0.994341 0.495350 Mg\n0.169622 0.494339 0.495343 Mg\n0.669600 0.744346 0.495335 Mg\n0.669605 0.244321 0.495331 Mg\n0.330575 0.753143 0.496095 Mg\n0.330587 0.253178 0.496095 Mg\n0.830574 0.503167 0.496137 Mg\n0.830588 0.003182 0.496135 Mg\n0.048885 0.973531 0.227475 Al\n0.048886 0.473532 0.227476 Al\n0.548896 0.723577 0.227516 Al\n0.548893 0.223569 0.227509 Al\n0.497019 0.995697 0.495716 Fe\n0.996990 0.745528 0.495589 Fe\n0.497130 0.495682 0.495595 Fe\n0.996961 0.245645 0.495613 Fe\n0.382614 0.469192 0.223612 Si\n0.382604 0.969201 0.223626 Si\n0.882606 0.219159 0.223580 Si\n0.882601 0.719164 0.223600 Si\n0.453087 0.775924 0.768600 Si\n0.453077 0.275937 0.768613 Si\n0.953077 0.525938 0.768599 Si\n0.953076 0.025952 0.768611 Si\n0.120556 0.277567 0.768580 Si\n0.120548 0.777577 0.768615 Si\n0.620559 0.027584 0.768627 Si\n0.620556 0.527582 0.768611 Si\n0.502543 0.341287 0.166852 O\n0.502534 0.841289 0.166853 O\n0.002531 0.091259 0.166827 O\n0.002530 0.591260 0.166829 O\n0.025413 0.925559 0.826453 O\n0.025419 0.425537 0.826438 O\n0.525400 0.675528 0.826459 O\n0.525413 0.175555 0.826457 O\n0.437110 0.584501 0.170982 O\n0.437097 0.084507 0.170992 O\n0.937083 0.334450 0.170932 O\n0.937084 0.834459 0.170955 O\n0.229486 0.912937 0.169265 O\n0.229488 0.412937 0.169267 O\n0.729480 0.662935 0.169265 O\n0.729464 0.162942 0.169255 O\n0.031218 0.175385 0.826298 O\n0.031246 0.675345 0.826272 O\n0.531241 0.925343 0.826264 O\n0.531239 0.425344 0.826260 O\n0.278001 0.806025 0.827966 O\n0.277995 0.306037 0.827965 O\n0.777991 0.556028 0.827971 O\n0.777992 0.056040 0.827979 O\n0.018715 0.044815 0.400080 O\n0.018704 0.544775 0.400089 O\n0.518701 0.794811 0.400131 O\n0.518748 0.294849 0.400122 O\n0.354318 0.536701 0.386940 O\n0.354284 0.036729 0.386964 O\n0.854313 0.286672 0.386919 O\n0.854246 0.786663 0.386939 O\n0.479288 0.710405 0.610589 O\n0.479280 0.210429 0.610609 O\n0.979187 0.460462 0.610610 O\n0.979176 0.960472 0.610618 O\n0.149530 0.212245 0.611336 O\n0.149503 0.712252 0.611376 O\n0.649487 0.962277 0.611380 O\n0.649490 0.462269 0.611367 O\n0.158786 0.784668 0.411536 O\n0.158867 0.284661 0.411459 O\n0.658850 0.534594 0.411339 O\n0.658790 0.034566 0.411381 O\n0.335632 0.966038 0.589662 O\n0.335685 0.466037 0.589634 O\n0.835568 0.716002 0.589816 O\n0.835711 0.216078 0.589704 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"K",
"Mg",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Fe-K-Mg-O-Si",
"density": 2.9179507617049,
"density_atomic": 0.0786612984018262,
"volume": 1017.0185545544302,
"volume_molar": 7.655786113823147,
"formula_full": "K4 Mg8 Al4 Fe4 Si12 O48",
"formula_reduced": "KMg2AlFe(SiO4)3",
"formula_anonymous": "ABCD2E3F12",
"energy": -602.69447438,
"energy_per_atom": -7.53368092975,
"energy_above_hull": null,
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"energy_uncorrected": -560.69447438,
"band_gap": 1.0601999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.05e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.852000Z",
"spacegroup": 1
},
{
"id": "mp-1173820",
"created_at": "2022-09-04T14:46:22.680238Z",
"structure_string": "Na4 Mn2 Cd2 Fe2 P6 O24\n1.0\n6.080748 6.519088 0.000000\n-6.080748 6.519088 0.000000\n0.000000 6.366301 6.868917\nNa Mn Cd Fe P O\n4 2 2 2 6 24\ndirect\n0.123678 0.876322 0.500000 Na\n0.809092 0.634556 0.080250 Na\n0.937152 0.062848 0.000000 Na\n0.365444 0.190908 0.919750 Na\n0.806819 0.726721 0.450400 Mn\n0.273279 0.193181 0.549600 Mn\n0.400738 0.599262 0.500000 Cd\n0.485280 0.514720 0.000000 Cd\n0.719937 0.939802 0.719611 Fe\n0.060198 0.280063 0.280389 Fe\n0.568735 0.048006 0.307239 P\n0.658822 0.341178 0.500000 P\n0.951994 0.431265 0.692761 P\n0.202995 0.583849 0.824440 P\n0.187009 0.812991 0.000000 P\n0.416151 0.797005 0.175560 P\n0.001918 0.617037 0.523097 O\n0.616461 0.150951 0.673690 O\n0.767168 0.322726 0.825231 O\n0.972404 0.984083 0.254265 O\n0.647817 0.896259 0.294719 O\n0.640249 0.484529 0.554924 O\n0.515471 0.359751 0.445076 O\n0.103741 0.352183 0.705281 O\n0.015917 0.027596 0.745735 O\n0.606824 0.814235 0.009927 O\n0.677274 0.232832 0.174769 O\n0.849049 0.383539 0.326310 O\n0.987738 0.746999 0.143020 O\n0.288179 0.738826 0.117009 O\n0.382963 0.998082 0.476903 O\n0.954448 0.046177 0.623371 O\n0.029421 0.620051 0.832174 O\n0.673551 0.731628 0.722647 O\n0.268372 0.326449 0.277353 O\n0.379949 0.970579 0.167826 O\n0.953823 0.045552 0.376629 O\n0.261174 0.711821 0.882991 O\n0.253001 0.012262 0.856980 O\n0.185765 0.393176 0.990073 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Mn",
"Cd",
"Fe",
"P",
"O"
],
"chemical_system": "Cd-Fe-Mn-Na-O-P",
"density": 3.379056591625499,
"density_atomic": 0.07345102789948765,
"volume": 544.5805340496673,
"volume_molar": 8.198851578007673,
"formula_full": "Na4 Mn2 Cd2 Fe2 P6 O24",
"formula_reduced": "Na2MnCdFe(PO4)3",
"formula_anonymous": "ABCD2E3F12",
"energy": -261.50074226,
"energy_per_atom": -6.537518556499999,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -249.78874226,
"band_gap": 1.1625,
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"is_magnetic": true,
"total_magnetization": 19.9993272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.523000Z",
"spacegroup": 5
},
{
"id": "mp-1227961",
"created_at": "2022-09-04T14:40:03.946852Z",
"structure_string": "Ca12 Hf8 Al4 Fe4 Si4 O48\n1.0\n-6.336982 6.336982 6.258147\n6.336982 -6.336982 6.258147\n6.336982 6.336982 -6.258147\nCa Hf Al Fe Si O\n12 8 4 4 4 48\ndirect\n0.499832 0.375000 0.624832 Ca\n0.750168 0.875000 0.375168 Ca\n0.625000 0.750928 0.625928 Ca\n0.125000 0.999072 0.374072 Ca\n0.499012 0.999012 0.500000 Ca\n0.750988 0.750988 0.000000 Ca\n0.249072 0.875000 0.874072 Ca\n0.000928 0.375000 0.125928 Ca\n0.125000 0.500168 0.875168 Ca\n0.625000 0.249832 0.124832 Ca\n0.249012 0.249012 0.000000 Ca\n0.000988 0.500988 0.500000 Ca\n0.876800 0.627487 0.751852 Hf\n0.374365 0.122513 0.749313 Hf\n0.373200 0.625052 0.250687 Hf\n0.875635 0.124948 0.248148 Hf\n0.374948 0.625635 0.748148 Hf\n0.875052 0.123200 0.750687 Hf\n0.372513 0.124365 0.249313 Hf\n0.877487 0.626800 0.251852 Hf\n0.999521 0.875000 0.624521 Al\n0.250479 0.375000 0.375479 Al\n0.125000 0.749521 0.124521 Al\n0.625000 0.000479 0.875479 Al\n0.750767 0.375000 0.875767 Fe\n0.499233 0.875000 0.124233 Fe\n0.625000 0.500767 0.375767 Fe\n0.125000 0.249233 0.624233 Fe\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.750425 0.532178 0.835948 O\n0.553770 0.217822 0.718246 O\n0.499575 0.835523 0.281754 O\n0.696230 0.914477 0.164052 O\n0.578825 0.653298 0.376613 O\n0.671175 0.547788 0.574473 O\n0.276685 0.202212 0.623387 O\n0.973315 0.096702 0.425527 O\n0.286568 0.924286 0.548241 O\n0.376045 0.738327 0.451759 O\n0.873955 0.825714 0.862282 O\n0.963432 0.011673 0.137718 O\n0.995662 0.727039 0.664711 O\n0.187672 0.022961 0.768624 O\n0.254338 0.419049 0.231376 O\n0.062328 0.330951 0.335289 O\n0.173255 0.609346 0.129475 O\n0.076745 0.706220 0.936091 O\n0.479871 0.043780 0.870525 O\n0.770129 0.140654 0.063909 O\n0.461705 0.324282 0.948597 O\n0.375685 0.513108 0.051403 O\n0.874315 0.425718 0.637423 O\n0.788295 0.236892 0.362577 O\n0.164477 0.446230 0.664052 O\n0.085523 0.249575 0.781754 O\n0.467822 0.303770 0.218246 O\n0.782178 0.500425 0.335948 O\n0.452212 0.026685 0.123387 O\n0.346702 0.723315 0.925527 O\n0.903298 0.328825 0.876613 O\n0.797788 0.421175 0.074473 O\n0.988327 0.126045 0.951759 O\n0.174286 0.036568 0.048241 O\n0.261673 0.713432 0.637718 O\n0.075714 0.623955 0.362282 O\n0.580951 0.812328 0.835289 O\n0.669049 0.004338 0.731376 O\n0.272961 0.937672 0.268624 O\n0.977039 0.745662 0.164711 O\n0.293780 0.229871 0.370525 O\n0.390654 0.520129 0.563909 O\n0.859346 0.923255 0.629475 O\n0.956220 0.826745 0.436091 O\n0.763108 0.125685 0.551403 O\n0.574282 0.211705 0.448597 O\n0.486892 0.538295 0.862577 O\n0.675718 0.624315 0.137423 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ca",
"Hf",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Ca-Fe-Hf-O-Si",
"density": 5.154649686867277,
"density_atomic": 0.07958281343196401,
"volume": 1005.242169132317,
"volume_molar": 7.567137300503175,
"formula_full": "Ca12 Hf8 Al4 Fe4 Si4 O48",
"formula_reduced": "Ca3Hf2AlFeSiO12",
"formula_anonymous": "ABCD2E3F12",
"energy": -686.42567794,
"energy_per_atom": -8.58032097425,
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"band_gap": 3.0174000000000003,
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"updated_at": "2021-11-28T01:34:47.146000Z",
"spacegroup": 122
},
{
"id": "mp-1173728",
"created_at": "2022-09-04T14:40:30.688871Z",
"structure_string": "Na4 Mn2 Cd2 Fe2 P6 O24\n1.0\n6.425747 6.143399 0.000000\n-6.425747 6.143399 0.000000\n0.000000 2.749584 6.051796\nNa Mn Cd Fe P O\n4 2 2 2 6 24\ndirect\n0.980070 0.019930 0.500000 Na\n0.024637 0.975363 0.000000 Na\n0.501837 0.498279 0.250698 Na\n0.501721 0.498163 0.749302 Na\n0.375348 0.070909 0.611037 Mn\n0.929091 0.624652 0.388963 Mn\n0.270896 0.729104 0.500000 Cd\n0.730117 0.269883 0.000000 Cd\n0.617560 0.933063 0.883785 Fe\n0.066937 0.382440 0.116215 Fe\n0.659187 0.872096 0.375551 P\n0.127904 0.340813 0.624449 P\n0.342829 0.132471 0.121714 P\n0.867529 0.657171 0.878286 P\n0.719726 0.280274 0.500000 P\n0.284530 0.715470 0.000000 P\n0.154161 0.165712 0.656622 O\n0.834288 0.845839 0.343378 O\n0.815365 0.825349 0.874254 O\n0.174651 0.184635 0.125746 O\n0.256381 0.827037 0.792003 O\n0.172963 0.743619 0.207997 O\n0.739701 0.153147 0.709647 O\n0.846853 0.260299 0.290353 O\n0.316548 0.008340 0.350885 O\n0.991660 0.683452 0.649115 O\n0.655342 0.991828 0.149234 O\n0.008172 0.344658 0.850766 O\n0.280284 0.455481 0.571380 O\n0.544519 0.719716 0.428620 O\n0.720881 0.537526 0.924583 O\n0.462474 0.279119 0.075417 O\n0.557632 0.260198 0.466035 O\n0.739802 0.442368 0.533965 O\n0.459479 0.740813 0.001397 O\n0.259187 0.540521 0.998603 O\n0.605012 0.946353 0.566575 O\n0.053647 0.394988 0.433425 O\n0.403276 0.052197 0.938044 O\n0.947803 0.596724 0.061956 O\n",
"nsites": 40,
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"elements": [
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"Cd",
"Fe",
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"O"
],
"chemical_system": "Cd-Fe-Mn-Na-O-P",
"density": 3.851332001734183,
"density_atomic": 0.08371694484509515,
"volume": 477.80052263031837,
"volume_molar": 7.193455006203357,
"formula_full": "Na4 Mn2 Cd2 Fe2 P6 O24",
"formula_reduced": "Na2MnCdFe(PO4)3",
"formula_anonymous": "ABCD2E3F12",
"energy": -291.49157549,
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"updated_at": "2021-11-28T01:34:52.459000Z",
"spacegroup": 5
},
{
"id": "mp-1173587",
"created_at": "2022-09-04T14:42:55.674296Z",
"structure_string": "Na2 Mn4 Fe2 Ag2 P6 O24\n1.0\n5.497811 6.436640 0.000000\n-5.497811 6.436640 0.000000\n0.000000 4.924411 8.593749\nNa Mn Fe Ag P O\n2 4 2 2 6 24\ndirect\n0.268404 0.438737 0.161453 Na\n0.561263 0.731596 0.838547 Na\n0.324786 0.918868 0.158349 Mn\n0.206666 0.793334 0.000000 Mn\n0.081132 0.675214 0.841651 Mn\n0.702195 0.297805 0.500000 Mn\n0.948493 0.338877 0.655946 Fe\n0.661123 0.051507 0.344054 Fe\n0.945290 0.054710 0.000000 Ag\n0.985357 0.014643 0.500000 Ag\n0.757121 0.625043 0.059844 P\n0.677658 0.322342 0.000000 P\n0.374957 0.242879 0.940156 P\n0.695280 0.698924 0.492458 P\n0.345461 0.654539 0.500000 P\n0.301076 0.304720 0.507542 P\n0.454869 0.089342 0.888601 O\n0.856891 0.347420 0.872902 O\n0.546262 0.363858 0.912514 O\n0.301276 0.174034 0.124808 O\n0.113189 0.919528 0.137161 O\n0.373708 0.725406 0.097623 O\n0.274594 0.626292 0.902377 O\n0.080472 0.886811 0.862839 O\n0.825966 0.698724 0.875192 O\n0.190411 0.305678 0.417254 O\n0.636142 0.453738 0.087486 O\n0.652580 0.143109 0.127098 O\n0.366639 0.824442 0.368122 O\n0.378695 0.500398 0.434832 O\n0.910658 0.545131 0.111399 O\n0.182033 0.277653 0.676161 O\n0.836577 0.181758 0.648407 O\n0.803648 0.530942 0.515481 O\n0.469058 0.196352 0.484519 O\n0.818242 0.163423 0.351593 O\n0.722347 0.817967 0.323839 O\n0.499602 0.621305 0.565168 O\n0.175558 0.633361 0.631878 O\n0.694322 0.809589 0.582746 O\n",
"nsites": 40,
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"elements": [
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"Ag",
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],
"chemical_system": "Ag-Fe-Mn-Na-O-P",
"density": 3.175133618764354,
"density_atomic": 0.06576552706019533,
"volume": 608.2213857023896,
"volume_molar": 9.156986994855105,
"formula_full": "Na2 Mn4 Fe2 Ag2 P6 O24",
"formula_reduced": "NaMn2FeAg(PO4)3",
"formula_anonymous": "ABCD2E3F12",
"energy": -289.83107223,
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"updated_at": "2021-11-28T01:35:54.975000Z",
"spacegroup": 5
},
{
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"id": "mp-1201229",
"created_at": "2022-09-04T14:46:38.472537Z",
"structure_string": "Si4 H8 C4 S4 O12 F12\n1.0\n7.018251 0.000000 0.000000\n0.000000 9.562462 0.000000\n0.000000 4.067565 10.651058\nSi H C S O F\n4 8 4 4 12 12\ndirect\n0.453418 0.006004 0.098626 Si\n0.953418 0.993996 0.401374 Si\n0.546582 0.993996 0.901374 Si\n0.046582 0.006004 0.598626 Si\n0.391415 0.863212 0.195306 H\n0.891415 0.136788 0.304694 H\n0.608585 0.136788 0.804694 H\n0.108585 0.863212 0.695306 H\n0.582197 0.096566 0.146195 H\n0.082197 0.903434 0.353805 H\n0.417803 0.903434 0.853805 H\n0.917803 0.096566 0.646195 H\n0.243965 0.394237 0.932072 C\n0.743965 0.605763 0.567928 C\n0.756035 0.605763 0.067928 C\n0.256035 0.394237 0.432072 C\n0.143590 0.207408 0.948751 S\n0.643590 0.792592 0.551249 S\n0.856410 0.792592 0.051249 S\n0.356410 0.207408 0.448751 S\n0.239838 0.108688 0.073023 O\n0.739838 0.891312 0.426977 O\n0.760162 0.891312 0.926977 O\n0.260162 0.108688 0.573023 O\n0.943137 0.214835 0.968115 O\n0.443137 0.785165 0.531885 O\n0.056863 0.785165 0.031885 O\n0.556863 0.214835 0.468115 O\n0.218608 0.172658 0.844101 O\n0.718608 0.827342 0.655899 O\n0.781392 0.827342 0.155899 O\n0.281392 0.172658 0.344101 O\n0.436119 0.389039 0.924512 F\n0.936119 0.610961 0.575488 F\n0.563881 0.610961 0.075488 F\n0.063881 0.389039 0.424512 F\n0.196531 0.430810 0.031746 F\n0.696531 0.569190 0.468254 F\n0.803469 0.569190 0.968254 F\n0.303469 0.430810 0.531746 F\n0.175127 0.497661 0.826229 F\n0.675127 0.502339 0.673771 F\n0.824873 0.502339 0.173771 F\n0.324873 0.497661 0.326229 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Si",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-O-S-Si",
"density": 1.6648848488094983,
"density_atomic": 0.061554712654006395,
"volume": 714.811232201182,
"volume_molar": 9.783395129874005,
"formula_full": "Si4 H8 C4 S4 O12 F12",
"formula_reduced": "SiH2CS(OF)3",
"formula_anonymous": "ABCD2E3F3",
"energy": -247.07627754,
"energy_per_atom": -5.615369944090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.85627754,
"band_gap": 5.5535,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028338,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.086000Z",
"spacegroup": 14
}
]
}