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{
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"results": [
{
"id": "mp-777553",
"created_at": "2022-09-04T14:48:00.416437Z",
"structure_string": "Li6 Fe6 F24\n1.0\n3.884485 -6.728125 0.000000\n3.884485 6.728125 0.000000\n0.000000 0.000000 7.917478\nLi Fe F\n6 6 24\ndirect\n0.954753 0.800949 0.055369 Li\n0.996308 0.347227 0.999587 Li\n0.350919 0.003692 0.666254 Li\n0.199051 0.153804 0.388702 Li\n0.652773 0.649081 0.332920 Li\n0.846196 0.045247 0.722036 Li\n0.129511 0.662162 0.381390 Fe\n0.337838 0.467350 0.714723 Fe\n0.532650 0.870489 0.048057 Fe\n0.407398 0.241536 0.064380 Fe\n0.834138 0.592602 0.731047 Fe\n0.758464 0.165862 0.397713 Fe\n0.274309 0.707359 0.157926 F\n0.377444 0.016526 0.925459 F\n0.100454 0.732430 0.631665 F\n0.983474 0.360918 0.258792 F\n0.267570 0.368024 0.964999 F\n0.311212 0.231495 0.616090 F\n0.433051 0.725691 0.824592 F\n0.292641 0.566949 0.491259 F\n0.631976 0.899546 0.298332 F\n0.145498 0.059425 0.149742 F\n0.447597 0.382271 0.271810 F\n0.292805 0.945174 0.405219 F\n0.639082 0.622556 0.592126 F\n0.574107 0.406121 0.850596 F\n0.652369 0.707195 0.071885 F\n0.913926 0.854502 0.816409 F\n0.920283 0.688788 0.282757 F\n0.832014 0.425893 0.517263 F\n0.617729 0.065326 0.605144 F\n0.934674 0.552403 0.938477 F\n0.593879 0.167986 0.183929 F\n0.054826 0.347631 0.738552 F\n0.940575 0.086074 0.483075 F\n0.768505 0.079717 0.949424 F\n",
"nsites": 36,
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"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.34103986858769,
"density_atomic": 0.08698775839368861,
"volume": 413.8513356910687,
"volume_molar": 6.922974992348966,
"formula_full": "Li6 Fe6 F24",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
"energy": -207.05963425,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.739000Z",
"spacegroup": 144
},
{
"id": "mp-973601",
"created_at": "2022-09-04T14:48:00.571361Z",
"structure_string": "Hg1 I3\n1.0\n-2.257526 2.257526 8.465275\n2.257526 -2.257526 8.465275\n2.257526 2.257526 -8.465275\nHg I\n1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.750000 0.250000 0.500000 I\n0.250000 0.750000 0.500000 I\n0.500000 0.500000 0.000000 I\n",
"nsites": 4,
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"elements": [
"Hg",
"I"
],
"chemical_system": "Hg-I",
"density": 5.593522432287204,
"density_atomic": 0.023178931252505072,
"volume": 172.5705105392941,
"volume_molar": 25.981097637317315,
"formula_full": "Hg1 I3",
"formula_reduced": "HgI3",
"formula_anonymous": "AB3",
"energy": -5.9667719,
"energy_per_atom": -1.491692975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -4.8297719,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.089000Z",
"spacegroup": 139
},
{
"id": "mp-1328505",
"created_at": "2022-09-04T14:47:59.917082Z",
"structure_string": "Ca16 Mg2 Si8 Cl4 O32\n1.0\n10.801114 0.000000 0.000000\n-5.344002 9.680917 0.000000\n-0.011525 -6.171255 9.251609\nCa Mg Si Cl O\n16 2 8 4 32\ndirect\n0.135471 0.932532 0.308987 Ca\n0.073105 0.363895 0.825427 Ca\n0.061230 0.489957 0.468638 Ca\n0.577121 0.322783 0.348546 Ca\n0.127778 0.991738 0.869337 Ca\n0.018141 0.030036 0.493935 Ca\n0.057508 0.577922 0.996623 Ca\n0.381526 0.044836 0.641070 Ca\n0.419339 0.639693 0.100107 Ca\n0.443923 0.532972 0.431339 Ca\n0.550475 0.920977 0.355920 Ca\n0.619450 0.377135 0.940591 Ca\n0.916302 0.188906 0.129806 Ca\n0.414621 0.642436 0.643549 Ca\n0.818912 0.110423 0.665366 Ca\n0.858853 0.659831 0.098521 Ca\n0.610918 0.856992 0.880630 Mg\n0.383922 0.142540 0.105665 Mg\n0.210182 0.724483 0.727073 Si\n0.661011 0.239569 0.730596 Si\n0.731013 0.817357 0.222332 Si\n0.767834 0.782632 0.715906 Si\n0.249902 0.286469 0.216202 Si\n0.372142 0.247058 0.746965 Si\n0.212067 0.746098 0.214257 Si\n0.761924 0.248814 0.298931 Si\n0.415672 0.929168 0.506724 Cl\n0.473542 0.500409 0.974153 Cl\n0.996307 0.051353 0.990995 Cl\n0.613644 0.983981 0.090868 Cl\n0.380784 0.790473 0.830942 O\n0.152237 0.863036 0.596843 O\n0.635055 0.063963 0.770778 O\n0.700727 0.766863 0.093983 O\n0.572311 0.295674 0.557341 O\n0.326146 0.191945 0.209932 O\n0.634899 0.748334 0.573110 O\n0.390192 0.414580 0.277990 O\n0.543724 0.231200 0.800405 O\n0.616823 0.693740 0.312612 O\n0.696967 0.794526 0.810039 O\n0.141034 0.369914 0.061589 O\n0.145986 0.159047 0.322313 O\n0.399881 0.422554 0.658384 O\n0.313555 0.667975 0.403642 O\n0.243972 0.127743 0.669575 O\n0.269620 0.649707 0.177211 O\n0.349478 0.194952 0.901820 O\n0.317566 0.926023 0.183746 O\n0.910699 0.933171 0.681885 O\n0.073489 0.768639 0.032255 O\n0.189638 0.599827 0.674517 O\n0.024879 0.288309 0.657130 O\n0.842624 0.394510 0.975507 O\n0.895765 0.908893 0.293892 O\n0.834822 0.321672 0.787696 O\n0.071443 0.716683 0.273687 O\n0.856333 0.452258 0.080607 O\n0.877953 0.181004 0.318855 O\n0.689919 0.138336 0.435528 O\n0.814456 0.416118 0.304249 O\n0.604390 0.216935 0.165476 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Si",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-Mg-O-Si",
"density": 2.6920651143520247,
"density_atomic": 0.06408986739805723,
"volume": 967.3916098924464,
"volume_molar": 9.396400717444065,
"formula_full": "Ca16 Mg2 Si8 Cl4 O32",
"formula_reduced": "Ca8MgSi4(ClO8)2",
"formula_anonymous": "AB2C4D8E16",
"energy": -220.46861672,
"energy_per_atom": -3.555945430967742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -212.86061672,
"band_gap": 0.012,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0048338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.372000Z",
"spacegroup": 1
},
{
"id": "mp-1020594",
"created_at": "2022-09-04T14:48:00.083959Z",
"structure_string": "Zn8 Si4 O16\n1.0\n5.142864 0.000000 0.000000\n0.000000 6.743913 0.000000\n0.000000 0.000000 10.435498\nZn Si O\n8 4 16\ndirect\n0.674034 0.999367 0.655626 Zn\n0.825966 0.500633 0.155626 Zn\n0.325966 0.499367 0.344374 Zn\n0.174034 0.000633 0.844374 Zn\n0.325966 0.000633 0.344374 Zn\n0.174034 0.499367 0.844374 Zn\n0.674034 0.500633 0.655626 Zn\n0.825966 0.999367 0.155626 Zn\n0.176534 0.250000 0.593018 Si\n0.323466 0.250000 0.093018 Si\n0.823466 0.750000 0.406982 Si\n0.676534 0.750000 0.906982 Si\n0.857779 0.250000 0.612045 O\n0.642221 0.250000 0.112045 O\n0.142221 0.750000 0.387955 O\n0.357779 0.750000 0.887955 O\n0.235940 0.250000 0.941418 O\n0.264060 0.250000 0.441418 O\n0.764060 0.750000 0.058582 O\n0.735940 0.750000 0.558582 O\n0.294214 0.050631 0.663964 O\n0.205786 0.449369 0.163964 O\n0.705786 0.550631 0.336036 O\n0.794214 0.949369 0.836036 O\n0.705786 0.949369 0.336036 O\n0.794214 0.550631 0.836036 O\n0.294214 0.449369 0.663964 O\n0.205786 0.050631 0.163964 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"Si",
"O"
],
"chemical_system": "O-Si-Zn",
"density": 4.090638697520787,
"density_atomic": 0.07736202930492696,
"volume": 361.9346629292306,
"volume_molar": 7.78436245029636,
"formula_full": "Zn8 Si4 O16",
"formula_reduced": "Zn2SiO4",
"formula_anonymous": "AB2C4",
"energy": -179.18405183,
"energy_per_atom": -6.399430422499999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -168.19205183,
"band_gap": 2.677,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.624000Z",
"spacegroup": 62
},
{
"id": "mp-1044608",
"created_at": "2022-09-04T14:48:00.231320Z",
"structure_string": "Ba6 Sb6 F33\n1.0\n4.031778 -6.983245 0.000000\n4.031778 6.983245 0.000000\n0.000000 0.000000 14.823706\nBa Sb F\n6 6 33\ndirect\n0.544584 0.173363 0.656642 Ba\n0.121948 0.397340 0.804250 Ba\n0.628779 0.455416 0.989975 Ba\n0.602660 0.724608 0.470917 Ba\n0.275392 0.878052 0.137584 Ba\n0.826637 0.371221 0.323309 Ba\n0.533849 0.939000 0.895094 Sb\n0.846704 0.798965 0.732756 Sb\n0.201035 0.047740 0.399423 Sb\n0.405151 0.466151 0.228428 Sb\n0.952260 0.153296 0.066089 Sb\n0.061000 0.594849 0.561761 Sb\n0.656588 0.016206 0.062589 F\n0.298031 0.689912 0.943791 F\n0.359618 0.343412 0.395922 F\n0.120105 0.488329 0.452677 F\n0.553620 0.322282 0.178857 F\n0.003853 0.583950 0.194083 F\n0.511671 0.631775 0.119343 F\n0.416050 0.419903 0.860750 F\n0.768662 0.446380 0.512191 F\n0.247396 0.254505 0.073207 F\n0.368225 0.879895 0.786010 F\n0.983794 0.640382 0.729256 F\n0.398498 0.052766 0.964168 F\n0.931504 0.388707 0.019134 F\n0.654268 0.601502 0.297502 F\n0.310088 0.608119 0.610458 F\n0.964950 0.123195 0.930111 F\n0.007109 0.752604 0.406540 F\n0.959800 0.067470 0.409275 F\n0.947234 0.345732 0.630835 F\n0.107670 0.040200 0.742609 F\n0.611293 0.542796 0.685801 F\n0.457204 0.068496 0.352467 F\n0.158245 0.035050 0.263444 F\n0.745495 0.992891 0.739874 F\n0.677718 0.231338 0.845524 F\n0.391881 0.701969 0.277124 F\n0.816388 0.738858 0.869430 F\n0.922471 0.183612 0.202763 F\n0.932530 0.892330 0.075942 F\n0.580097 0.996147 0.527417 F\n0.876805 0.841755 0.596778 F\n0.261142 0.077529 0.536097 F\n",
"nsites": 45,
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"elements": [
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"Sb",
"F"
],
"chemical_system": "Ba-F-Sb",
"density": 4.3396781912717035,
"density_atomic": 0.053910310763014356,
"volume": 834.7197291779042,
"volume_molar": 11.170666009463151,
"formula_full": "Ba6 Sb6 F33",
"formula_reduced": "Ba2Sb2F11",
"formula_anonymous": "A2B2C11",
"energy": -243.34228117000004,
"energy_per_atom": -5.407606248222223,
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"updated_at": "2021-11-28T01:38:27.495000Z",
"spacegroup": 145
},
{
"id": "mp-1080284",
"created_at": "2022-09-04T14:48:00.258150Z",
"structure_string": "Rb16 Mg8 Si40 O96\n1.0\n13.634821 0.000000 0.000000\n-0.000000 13.658398 0.000000\n0.000000 0.000000 13.807915\nRb Mg Si O\n16 8 40 96\ndirect\n0.646675 0.152979 0.354227 Rb\n0.146675 0.347021 0.645773 Rb\n0.353325 0.652979 0.145773 Rb\n0.853325 0.847021 0.854227 Rb\n0.353325 0.847021 0.645773 Rb\n0.853325 0.652979 0.354227 Rb\n0.646675 0.347021 0.854227 Rb\n0.146675 0.152979 0.145773 Rb\n0.899691 0.389209 0.108870 Rb\n0.399691 0.110791 0.891130 Rb\n0.100309 0.889209 0.391130 Rb\n0.600309 0.610791 0.608870 Rb\n0.100309 0.610791 0.891130 Rb\n0.600309 0.889209 0.108870 Rb\n0.899691 0.110791 0.608870 Rb\n0.399691 0.389209 0.391130 Rb\n0.868612 0.828606 0.564939 Mg\n0.368612 0.671394 0.435061 Mg\n0.131388 0.328606 0.935061 Mg\n0.631388 0.171394 0.064939 Mg\n0.131388 0.171394 0.435061 Mg\n0.631388 0.328606 0.564939 Mg\n0.868612 0.671394 0.064939 Mg\n0.368612 0.828606 0.935061 Mg\n0.607079 0.656843 0.899621 Si\n0.107079 0.843157 0.100379 Si\n0.392921 0.156843 0.600379 Si\n0.892921 0.343157 0.399621 Si\n0.392921 0.343157 0.100379 Si\n0.892921 0.156843 0.899621 Si\n0.607079 0.843157 0.399621 Si\n0.107079 0.656843 0.600379 Si\n0.104070 0.110696 0.860133 Si\n0.604070 0.389304 0.139867 Si\n0.895930 0.610696 0.639867 Si\n0.395930 0.889304 0.360133 Si\n0.895930 0.889304 0.139867 Si\n0.395930 0.610696 0.860133 Si\n0.104070 0.389304 0.360133 Si\n0.604070 0.110696 0.639867 Si\n0.141160 0.615407 0.384008 Si\n0.641160 0.884593 0.615992 Si\n0.858840 0.115407 0.115992 Si\n0.358840 0.384593 0.884008 Si\n0.858840 0.384593 0.615992 Si\n0.358840 0.115407 0.384008 Si\n0.141160 0.884593 0.884008 Si\n0.641160 0.615407 0.115992 Si\n0.426009 0.373245 0.678333 Si\n0.926009 0.126755 0.321667 Si\n0.573991 0.873245 0.821667 Si\n0.073991 0.626755 0.178333 Si\n0.573991 0.626755 0.321667 Si\n0.073991 0.873245 0.678333 Si\n0.426009 0.126755 0.178333 Si\n0.926009 0.373245 0.821667 Si\n0.322251 0.922001 0.149859 Si\n0.822251 0.577999 0.850141 Si\n0.677749 0.422001 0.350141 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