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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=12187",
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"results": [
{
"id": "mp-1221134",
"created_at": "2022-09-04T14:44:22.912392Z",
"structure_string": "Na1 Ca2 Mg5 Al1 Si7 O22 F2\n1.0\n5.332839 0.000000 0.000000\n2.551589 9.649477 0.000000\n1.285733 4.801133 9.100039\nNa Ca Mg Al Si O F\n1 2 5 1 7 22 2\ndirect\n0.003813 0.495872 0.992832 Na\n0.497820 0.276053 0.448658 Ca\n0.510340 0.708181 0.561845 Ca\n0.500955 0.092583 0.821380 Mg\n0.499954 0.912106 0.177337 Mg\n0.995632 0.002315 0.998358 Mg\n0.996752 0.179189 0.649341 Mg\n0.001175 0.822078 0.355512 Mg\n0.699026 0.364524 0.831444 Al\n0.189156 0.466212 0.653959 Si\n0.196347 0.113409 0.346106 Si\n0.804316 0.542095 0.340191 Si\n0.804536 0.882190 0.658151 Si\n0.703524 0.195416 0.170483 Si\n0.297497 0.638948 0.167240 Si\n0.300169 0.805390 0.832494 Si\n0.219159 0.612832 0.494697 O\n0.208398 0.116758 0.498426 O\n0.792989 0.386717 0.491074 O\n0.791651 0.878458 0.506892 O\n0.273411 0.293957 0.655605 O\n0.276021 0.946384 0.342505 O\n0.725708 0.711080 0.339905 O\n0.723004 0.051812 0.656452 O\n0.786831 0.186355 0.828895 O\n0.780875 0.025742 0.172668 O\n0.217447 0.805540 0.168205 O\n0.227389 0.972747 0.831047 O\n0.892542 0.497015 0.717780 O\n0.897634 0.207283 0.276320 O\n0.099226 0.521696 0.263387 O\n0.098977 0.787789 0.735306 O\n0.721886 0.341707 0.009596 O\n0.284832 0.660142 0.999728 O\n0.385142 0.470554 0.763835 O\n0.405084 0.224941 0.235989 O\n0.593491 0.541954 0.230150 O\n0.596108 0.770760 0.769393 O\n0.288081 0.100166 0.001707 F\n0.713103 0.891046 0.005107 F\n",
"nsites": 40,
"nelements": 7,
"elements": [
"Na",
"Ca",
"Mg",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-Ca-F-Mg-Na-O-Si",
"density": 2.97241252952764,
"density_atomic": 0.08541900141937972,
"volume": 468.27988310953106,
"volume_molar": 7.050118427904856,
"formula_full": "Na1 Ca2 Mg5 Al1 Si7 O22 F2",
"formula_reduced": "NaCa2Mg5AlSi7(O11F)2",
"formula_anonymous": "ABC2D2E5F7G22",
"energy": -300.85081856,
"energy_per_atom": -7.521270464,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -284.81281856,
"band_gap": 4.6631,
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"updated_at": "2021-11-28T01:36:34.623000Z",
"spacegroup": 1
},
{
"id": "mp-1210293",
"created_at": "2022-09-04T14:45:58.015414Z",
"structure_string": "Na4 Ca4 Ti4 Mn4 Si8 O32 F4\n1.0\n9.868571 0.000000 0.000000\n0.000000 7.093247 0.000000\n0.000000 3.352475 10.385833\nNa Ca Ti Mn Si O F\n4 4 4 4 8 32 4\ndirect\n0.879040 0.663123 0.425722 Na\n0.120960 0.336877 0.574278 Na\n0.379040 0.336877 0.074278 Na\n0.620960 0.663123 0.925722 Na\n0.608509 0.474737 0.301865 Ca\n0.391491 0.525263 0.698135 Ca\n0.108509 0.525263 0.198135 Ca\n0.891491 0.474737 0.801865 Ca\n0.601351 0.978417 0.282723 Ti\n0.398649 0.021583 0.717277 Ti\n0.101351 0.021583 0.217277 Ti\n0.898649 0.978417 0.782723 Ti\n0.369648 0.864188 0.061219 Mn\n0.630352 0.135812 0.938781 Mn\n0.869648 0.135812 0.438781 Mn\n0.130352 0.864188 0.561219 Mn\n0.835042 0.790208 0.121372 Si\n0.164958 0.209792 0.878628 Si\n0.335042 0.209792 0.378628 Si\n0.664958 0.790208 0.621372 Si\n0.833432 0.326393 0.121563 Si\n0.166568 0.673607 0.878437 Si\n0.333432 0.673607 0.378437 Si\n0.666568 0.326393 0.621563 Si\n0.839358 0.547633 0.142572 O\n0.160642 0.452367 0.857428 O\n0.339358 0.452367 0.357428 O\n0.660642 0.547633 0.642572 O\n0.237211 0.651565 0.015621 O\n0.762789 0.348435 0.984379 O\n0.737211 0.348435 0.484379 O\n0.262789 0.651565 0.515621 O\n0.473545 0.959819 0.873300 O\n0.526455 0.040181 0.126700 O\n0.973545 0.040181 0.626700 O\n0.026455 0.959819 0.373300 O\n0.990359 0.838565 0.154186 O\n0.009641 0.161435 0.845814 O\n0.490359 0.161435 0.345814 O\n0.509641 0.838565 0.654186 O\n0.735449 0.795218 0.241782 O\n0.264551 0.204782 0.758218 O\n0.235449 0.204782 0.258218 O\n0.764551 0.795218 0.741782 O\n0.245759 0.802476 0.252181 O\n0.754241 0.197524 0.747819 O\n0.745759 0.197524 0.247819 O\n0.254241 0.802476 0.752181 O\n0.720702 0.905029 0.478373 O\n0.279298 0.094971 0.521627 O\n0.220702 0.094971 0.021627 O\n0.779298 0.905029 0.978373 O\n0.492995 0.741576 0.368438 O\n0.507005 0.258424 0.631562 O\n0.992995 0.258424 0.131562 O\n0.007005 0.741576 0.868438 O\n0.505161 0.598919 0.112454 F\n0.494839 0.401081 0.887546 F\n0.005161 0.401081 0.387546 F\n0.994839 0.598919 0.612454 F\n",
"nsites": 60,
"nelements": 7,
"elements": [
"Na",
"Ca",
"Ti",
"Mn",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Mn-Na-O-Si-Ti",
"density": 3.3716214110828644,
"density_atomic": 0.08252975622080919,
"volume": 727.0105080580803,
"volume_molar": 7.296932689208123,
"formula_full": "Na4 Ca4 Ti4 Mn4 Si8 O32 F4",
"formula_reduced": "NaCaTiMnSi2O8F",
"formula_anonymous": "ABCDEF2G8",
"energy": -481.98372407,
"energy_per_atom": -8.033062067833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.47972407,
"band_gap": 2.4152,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0009919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.863000Z",
"spacegroup": 14
},
{
"id": "mp-1210816",
"created_at": "2022-09-04T14:45:30.805957Z",
"structure_string": "Na4 Ca8 Y2 Zr2 Si8 O30 F6\n1.0\n7.457434 0.000000 0.000000\n0.054199 10.383747 0.000000\n3.659896 0.003474 10.566571\nNa Ca Y Zr Si O F\n4 8 2 2 8 30 6\ndirect\n0.657820 0.625468 0.425040 Na\n0.342180 0.374532 0.574960 Na\n0.665033 0.881096 0.924681 Na\n0.334967 0.118904 0.075319 Na\n0.840320 0.366562 0.575025 Ca\n0.159680 0.633438 0.424975 Ca\n0.474424 0.903112 0.303235 Ca\n0.525576 0.096888 0.696765 Ca\n0.845772 0.124083 0.068642 Ca\n0.154228 0.875917 0.931358 Ca\n0.524368 0.394755 0.200981 Ca\n0.475632 0.605245 0.799019 Ca\n0.970889 0.601287 0.809497 Y\n0.029111 0.398713 0.190503 Y\n0.980740 0.906816 0.289112 Zr\n0.019260 0.093184 0.710888 Zr\n0.343469 0.679782 0.121054 Si\n0.656531 0.320218 0.878946 Si\n0.777059 0.679847 0.129593 Si\n0.222941 0.320153 0.870407 Si\n0.785318 0.829071 0.620764 Si\n0.214682 0.170929 0.379236 Si\n0.342557 0.827008 0.618555 Si\n0.657443 0.172992 0.381445 Si\n0.208162 0.766673 0.240838 O\n0.791838 0.233327 0.759162 O\n0.054970 0.982748 0.120395 O\n0.945030 0.017252 0.879605 O\n0.641702 0.272600 0.019074 O\n0.358298 0.727400 0.980926 O\n0.557871 0.837047 0.630770 O\n0.442129 0.162953 0.369230 O\n0.266947 0.977137 0.641593 O\n0.733053 0.022863 0.358407 O\n0.828541 0.977160 0.654502 O\n0.171459 0.022840 0.345498 O\n0.785690 0.728365 0.733256 O\n0.214310 0.271635 0.266744 O\n0.287367 0.527688 0.151252 O\n0.712633 0.472312 0.848748 O\n0.792801 0.772743 0.244412 O\n0.207199 0.227257 0.755588 O\n0.904587 0.721943 0.986386 O\n0.095413 0.278057 0.013614 O\n0.773252 0.264784 0.261551 O\n0.226748 0.735216 0.738449 O\n0.909833 0.784258 0.477749 O\n0.090167 0.215742 0.522251 O\n0.551328 0.703692 0.142536 O\n0.448672 0.296308 0.857464 O\n0.360912 0.770917 0.479907 O\n0.639088 0.229083 0.520093 O\n0.805002 0.528642 0.159015 O\n0.194998 0.471358 0.840985 O\n0.938072 0.490007 0.390021 F\n0.061928 0.509993 0.609979 F\n0.415895 0.494206 0.390513 F\n0.584105 0.505794 0.609487 F\n0.577937 0.997828 0.114743 F\n0.422063 0.002172 0.885257 F\n",
"nsites": 60,
"nelements": 7,
"elements": [
"Na",
"Ca",
"Y",
"Zr",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Y-Zr",
"density": 3.229817096904501,
"density_atomic": 0.07332864473312967,
"volume": 818.2341323552673,
"volume_molar": 8.212535199466483,
"formula_full": "Na4 Ca8 Y2 Zr2 Si8 O30 F6",
"formula_reduced": "Na2Ca4YZrSi4(O5F)3",
"formula_anonymous": "ABC2D3E4F4G15",
"energy": -465.58078538,
"energy_per_atom": -7.759679756333333,
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"energy_uncorrected": -442.19878538,
"band_gap": 4.6913,
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"total_magnetization": 0.0015474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.842000Z",
"spacegroup": 2
},
{
"id": "mp-1210421",
"created_at": "2022-09-04T14:45:12.209635Z",
"structure_string": "Na4 Ca4 Zr4 Fe4 Si8 O32 F4\n1.0\n10.052662 0.000000 0.000000\n0.000000 7.281622 0.000000\n0.000000 3.389316 10.410943\nNa Ca Zr Fe Si O F\n4 4 4 4 8 32 4\ndirect\n0.882750 0.662088 0.428278 Na\n0.117250 0.337912 0.571722 Na\n0.382750 0.337912 0.071722 Na\n0.617250 0.662088 0.928278 Na\n0.607044 0.474628 0.304161 Ca\n0.392956 0.525372 0.695839 Ca\n0.107044 0.525372 0.195839 Ca\n0.892956 0.474628 0.804161 Ca\n0.599662 0.978885 0.287167 Zr\n0.400338 0.021115 0.712833 Zr\n0.099662 0.021115 0.212833 Zr\n0.900338 0.978885 0.787167 Zr\n0.372528 0.866285 0.057823 Fe\n0.627472 0.133715 0.942177 Fe\n0.872528 0.133715 0.442177 Fe\n0.127472 0.866285 0.557823 Fe\n0.827996 0.329599 0.117507 Si\n0.172004 0.670401 0.882493 Si\n0.327996 0.670401 0.382493 Si\n0.672004 0.329599 0.617507 Si\n0.830626 0.780553 0.120136 Si\n0.169374 0.219447 0.879864 Si\n0.330626 0.219447 0.379864 Si\n0.669374 0.780553 0.620136 Si\n0.720132 0.907454 0.478662 O\n0.279868 0.092546 0.521338 O\n0.220132 0.092546 0.021338 O\n0.779868 0.907454 0.978662 O\n0.246357 0.794156 0.253171 O\n0.753643 0.205844 0.746829 O\n0.746357 0.205844 0.246829 O\n0.253643 0.794156 0.753171 O\n0.485813 0.730378 0.375483 O\n0.514187 0.269622 0.624517 O\n0.985813 0.269622 0.124517 O\n0.014187 0.730378 0.875483 O\n0.734400 0.783375 0.240979 O\n0.265600 0.216625 0.759021 O\n0.234400 0.216625 0.259021 O\n0.765600 0.783375 0.740979 O\n0.984024 0.821903 0.153424 O\n0.015976 0.178097 0.846576 O\n0.484024 0.178097 0.346576 O\n0.515976 0.821903 0.653424 O\n0.828741 0.549370 0.130341 O\n0.171259 0.450630 0.869659 O\n0.328741 0.450630 0.369659 O\n0.671259 0.549370 0.630341 O\n0.242681 0.663538 0.016665 O\n0.757319 0.336462 0.983335 O\n0.742681 0.336462 0.483335 O\n0.257319 0.663538 0.516665 O\n0.487289 0.958682 0.882710 O\n0.512711 0.041318 0.117290 O\n0.987289 0.041318 0.617290 O\n0.012711 0.958682 0.382710 O\n0.503637 0.589528 0.116709 F\n0.496363 0.410472 0.883291 F\n0.003637 0.410472 0.383291 F\n0.996363 0.589528 0.616709 F\n",
"nsites": 60,
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"elements": [
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"Zr",
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"O",
"F"
],
"chemical_system": "Ca-F-Fe-Na-O-Si-Zr",
"density": 3.602273280013547,
"density_atomic": 0.07873212454711245,
"volume": 762.0777458392686,
"volume_molar": 7.648899092512632,
"formula_full": "Na4 Ca4 Zr4 Fe4 Si8 O32 F4",
"formula_reduced": "NaCaZrFeSi2O8F",
"formula_anonymous": "ABCDEF2G8",
"energy": -481.02136845,
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"updated_at": "2021-11-28T01:36:57.724000Z",
"spacegroup": 14
},
{
"id": "mp-6903",
"created_at": "2022-09-04T14:46:25.551571Z",
"structure_string": "Na4 Ca8 Zr2 Nb2 Si8 O34 F2\n1.0\n10.401470 0.000000 0.000000\n0.000000 7.378124 0.000000\n0.000000 3.554812 10.372215\nNa Ca Zr Nb Si O F\n4 8 2 2 8 34 2\ndirect\n0.068099 0.687727 0.878177 Na\n0.568099 0.312273 0.121823 Na\n0.917066 0.552561 0.632412 Na\n0.417066 0.447439 0.367588 Na\n0.683320 0.699656 0.845169 Ca\n0.911347 0.056342 0.632589 Ca\n0.182139 0.799227 0.145037 Ca\n0.682139 0.200773 0.854963 Ca\n0.411347 0.943658 0.367411 Ca\n0.183320 0.300344 0.154831 Ca\n0.297098 0.552236 0.652561 Ca\n0.797098 0.447764 0.347439 Ca\n0.791332 0.946666 0.342186 Zr\n0.291332 0.053334 0.657814 Zr\n0.053144 0.195681 0.866151 Nb\n0.553144 0.804319 0.133849 Nb\n0.374196 0.197382 0.920401 Si\n0.874196 0.802618 0.079599 Si\n0.364733 0.634714 0.927315 Si\n0.864733 0.365286 0.072685 Si\n0.612281 0.563872 0.561432 Si\n0.112281 0.436128 0.438568 Si\n0.613522 0.124857 0.566914 Si\n0.113522 0.875143 0.433086 Si\n0.623529 0.361940 0.522803 O\n0.123529 0.638060 0.477197 O\n0.899552 0.578327 0.085086 O\n0.399552 0.421673 0.914914 O\n0.393095 0.774603 0.214108 O\n0.893095 0.225397 0.785892 O\n0.620186 0.563792 0.221795 O\n0.120186 0.436208 0.778205 O\n0.617014 0.955657 0.243972 O\n0.117014 0.044343 0.756028 O\n0.171021 0.976408 0.289901 O\n0.671021 0.023592 0.710099 O\n0.874562 0.791053 0.232434 O\n0.639692 0.517691 0.713539 O\n0.718280 0.090452 0.463783 O\n0.139692 0.482309 0.286461 O\n0.734570 0.682130 0.474102 O\n0.234570 0.317870 0.525898 O\n0.965786 0.927918 0.458658 O\n0.465786 0.072082 0.541342 O\n0.970194 0.349704 0.487826 O\n0.470194 0.650296 0.512174 O\n0.835428 0.228903 0.221832 O\n0.335428 0.771097 0.778168 O\n0.236396 0.121027 0.991042 O\n0.736396 0.878973 0.008958 O\n0.240744 0.613104 0.019486 O\n0.740744 0.386896 0.980514 O\n0.500857 0.083146 0.993738 O\n0.000857 0.916854 0.006262 O\n0.498026 0.702339 0.979992 O\n0.998026 0.297661 0.020008 O\n0.374562 0.208947 0.767566 O\n0.218280 0.909548 0.536217 O\n0.888502 0.746787 0.758786 F\n0.388502 0.253213 0.241214 F\n",
"nsites": 60,
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"elements": [
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"Zr",
"Nb",
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"O",
"F"
],
"chemical_system": "Ca-F-Na-Nb-O-Si-Zr",
"density": 3.311706276633133,
"density_atomic": 0.07537703829879949,
"volume": 795.9983750244483,
"volume_molar": 7.989357098547494,
"formula_full": "Na4 Ca8 Zr2 Nb2 Si8 O34 F2",
"formula_reduced": "Na2Ca4ZrNbSi4O17F",
"formula_anonymous": "ABCD2E4F4G17",
"energy": -475.92313483,
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"total_magnetization": 2.2e-06,
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"updated_at": "2021-11-28T01:37:33.450000Z",
"spacegroup": 4
},
{
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.477000Z",
"spacegroup": 7
}
]
}