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{
"id": "mp-1042285",
"created_at": "2022-09-04T14:45:18.438712Z",
"structure_string": "Al2 Sn2 W4 O16\n1.0\n5.664252 0.000000 0.000000\n0.000000 5.177799 0.000000\n0.000000 4.987461 9.341688\nAl Sn W O\n2 2 4 16\ndirect\n0.666359 0.000000 0.750000 Al\n0.333641 0.000000 0.250000 Al\n0.364669 0.500000 0.750000 Sn\n0.635331 0.500000 0.250000 Sn\n0.153398 0.246066 0.500569 W\n0.153398 0.753934 0.999431 W\n0.846602 0.753934 0.499431 W\n0.846602 0.246066 0.000569 W\n0.391868 0.735411 0.866844 O\n0.391868 0.264589 0.633156 O\n0.608132 0.264589 0.133156 O\n0.608132 0.735411 0.366844 O\n0.878348 0.207593 0.383348 O\n0.878348 0.792407 0.116652 O\n0.121652 0.792407 0.616652 O\n0.121652 0.207593 0.883348 O\n0.633250 0.202887 0.858251 O\n0.633250 0.797113 0.641749 O\n0.366750 0.797113 0.141749 O\n0.366750 0.202887 0.358251 O\n0.880251 0.702009 0.883247 O\n0.119749 0.297991 0.116753 O\n0.880251 0.297991 0.616753 O\n0.119749 0.702009 0.383247 O\n",
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"formula_full": "Al2 Sn2 W4 O16",
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{
"id": "mp-1042280",
"created_at": "2022-09-04T14:48:04.748699Z",
"structure_string": "Zn2 Ag4 O8\n1.0\n3.132686 -0.584926 0.688032\n0.105432 8.066724 0.811636\n-0.001878 0.445601 7.858696\nZn Ag O\n2 4 8\ndirect\n0.302246 0.182190 0.211611 Zn\n0.699841 0.795899 0.821461 Zn\n0.668960 0.167743 0.558469 Ag\n0.075334 0.522432 0.200699 Ag\n0.927141 0.455728 0.832465 Ag\n0.333345 0.810286 0.474555 Ag\n0.840259 0.632447 0.632636 O\n0.569920 0.258608 0.778896 O\n0.432708 0.719720 0.253938 O\n0.162279 0.345602 0.400452 O\n0.303574 0.932100 0.694794 O\n0.884090 0.314755 0.084214 O\n0.698624 0.045980 0.338296 O\n0.117991 0.663311 0.948957 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Ag-O-Zn",
"density": 5.789459501812255,
"density_atomic": 0.07071114882641984,
"volume": 197.98858075926458,
"volume_molar": 8.51653644432085,
"formula_full": "Zn2 Ag4 O8",
"formula_reduced": "Zn(AgO2)2",
"formula_anonymous": "AB2C4",
"energy": -62.29034442000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.106000Z",
"spacegroup": 2
},
{
"id": "mp-1042278",
"created_at": "2022-09-04T14:39:33.744366Z",
"structure_string": "Pr2 Zn2 Cu4 O12\n1.0\n5.216947 0.000000 0.000000\n0.000000 5.427238 0.000000\n0.000000 0.000000 7.604947\nPr Zn Cu O\n2 2 4 12\ndirect\n0.011607 0.705992 0.000000 Pr\n0.511607 0.294008 0.500000 Pr\n0.474775 0.196738 0.000000 Zn\n0.974775 0.803262 0.500000 Zn\n0.999203 0.247116 0.751522 Cu\n0.999203 0.247116 0.248478 Cu\n0.499203 0.752884 0.251522 Cu\n0.499203 0.752884 0.748478 Cu\n0.071997 0.197847 0.500000 O\n0.230890 0.986632 0.807339 O\n0.230890 0.986632 0.192661 O\n0.308671 0.447914 0.192287 O\n0.308671 0.447914 0.807713 O\n0.364162 0.727831 0.500000 O\n0.571997 0.802153 0.000000 O\n0.730890 0.013368 0.692661 O\n0.730890 0.013368 0.307339 O\n0.808671 0.552086 0.692287 O\n0.808671 0.552086 0.307713 O\n0.864162 0.272169 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Zn",
"Cu",
"O"
],
"chemical_system": "Cu-O-Pr-Zn",
"density": 6.623000034411947,
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"volume": 215.32352626165644,
"volume_molar": 6.483542920436258,
"formula_full": "Pr2 Zn2 Cu4 O12",
"formula_reduced": "PrZn(CuO3)2",
"formula_anonymous": "ABC2D6",
"energy": -120.94886847,
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"updated_at": "2021-11-28T01:34:43.199000Z",
"spacegroup": 31
},
{
"id": "mp-1042277",
"created_at": "2022-09-04T14:40:17.101811Z",
"structure_string": "Mg2 Ag4 O8\n1.0\n3.168516 -0.534790 0.714962\n0.187137 8.037230 0.793629\n0.084487 0.435562 7.698455\nMg Ag O\n2 4 8\ndirect\n0.300663 0.181919 0.206578 Mg\n0.701543 0.796150 0.826506 Mg\n0.666065 0.164609 0.559642 Ag\n0.071835 0.520988 0.201802 Ag\n0.930515 0.457121 0.831242 Ag\n0.336419 0.813539 0.473442 Ag\n0.843431 0.639740 0.631884 O\n0.577955 0.256523 0.786090 O\n0.424445 0.721598 0.246956 O\n0.158934 0.338376 0.401162 O\n0.304279 0.933545 0.700643 O\n0.890936 0.314724 0.085161 O\n0.698018 0.044561 0.332388 O\n0.111272 0.663405 0.947946 O\n",
"nsites": 14,
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"elements": [
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"Ag",
"O"
],
"chemical_system": "Ag-Mg-O",
"density": 5.171200665867437,
"density_atomic": 0.07169865978764219,
"volume": 195.26166934591723,
"volume_molar": 8.399237555954933,
"formula_full": "Mg2 Ag4 O8",
"formula_reduced": "Mg(AgO2)2",
"formula_anonymous": "AB2C4",
"energy": -68.27531911999999,
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"updated_at": "2021-11-28T01:34:55.360000Z",
"spacegroup": 2
},
{
"id": "mp-1042270",
"created_at": "2022-09-04T14:42:08.179380Z",
"structure_string": "Zn2 Bi4 O8\n1.0\n3.486528 0.000000 0.000000\n-1.657377 6.488888 0.000000\n-1.680393 -2.570617 9.847799\nZn Bi O\n2 4 8\ndirect\n0.967524 0.283055 0.728959 Zn\n0.032476 0.716945 0.271041 Zn\n0.219279 0.844916 0.612279 Bi\n0.199221 0.304954 0.068278 Bi\n0.800779 0.695046 0.931722 Bi\n0.780721 0.155084 0.387721 Bi\n0.153360 0.024792 0.255112 O\n0.185446 0.599418 0.779902 O\n0.814554 0.400582 0.220098 O\n0.846640 0.975208 0.744888 O\n0.629764 0.822075 0.405449 O\n0.645507 0.355592 0.907696 O\n0.370236 0.177925 0.594551 O\n0.354493 0.644408 0.092304 O\n",
"nsites": 14,
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-O-Zn",
"density": 8.159347129465532,
"density_atomic": 0.06283844426655075,
"volume": 222.79354881247878,
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"formula_full": "Zn2 Bi4 O8",
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"formula_anonymous": "AB2C4",
"energy": -80.28460317999999,
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"updated_at": "2021-11-28T01:35:34.138000Z",
"spacegroup": 2
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{
"id": "mp-1042262",
"created_at": "2022-09-04T14:46:23.405656Z",
"structure_string": "Ca4 Mn8 O16\n1.0\n5.163791 0.000000 0.000000\n-0.320498 6.204756 0.000000\n-0.033089 -0.032547 11.178447\nCa Mn O\n4 8 16\ndirect\n0.132387 0.767885 0.750822 Ca\n0.867613 0.232115 0.249178 Ca\n0.493711 0.717411 0.249208 Ca\n0.506289 0.282589 0.750792 Ca\n0.496773 0.246676 0.485997 Mn\n0.492900 0.246732 0.013651 Mn\n0.503227 0.753324 0.514003 Mn\n0.507100 0.753268 0.986349 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.169162 0.224365 0.400943 O\n0.168414 0.285069 0.097116 O\n0.830838 0.775635 0.599057 O\n0.831586 0.714931 0.902884 O\n0.799880 0.278155 0.589479 O\n0.797399 0.224044 0.912838 O\n0.200120 0.721845 0.410521 O\n0.202601 0.775956 0.087162 O\n0.315349 0.526220 0.609267 O\n0.308579 0.036981 0.898098 O\n0.679932 0.969637 0.397782 O\n0.679074 0.469264 0.108027 O\n0.684651 0.473780 0.390733 O\n0.691421 0.963019 0.101902 O\n0.320068 0.030363 0.602218 O\n0.320926 0.530736 0.891973 O\n",
"nsites": 28,
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"elements": [
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"Mn",
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],
"chemical_system": "Ca-Mn-O",
"density": 3.9678018367020567,
"density_atomic": 0.0781777550981937,
"volume": 358.1581482460212,
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"formula_full": "Ca4 Mn8 O16",
"formula_reduced": "CaMn2O4",
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"energy": -227.76782075,
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"updated_at": "2021-11-28T01:37:35.860000Z",
"spacegroup": 2
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{
"id": "mp-1042261",
"created_at": "2022-09-04T14:43:46.357607Z",
"structure_string": "Ca2 Ag4 O8\n1.0\n3.876596 0.000000 0.000000\n-1.900884 6.838495 0.000000\n-1.183357 -1.395626 8.130804\nCa Ag O\n2 4 8\ndirect\n0.307016 0.358976 0.680378 Ca\n0.692984 0.641024 0.319622 Ca\n0.659523 0.957562 0.671485 Ag\n0.092259 0.308384 0.024464 Ag\n0.907741 0.691616 0.975536 Ag\n0.340477 0.042438 0.328515 Ag\n0.877745 0.901703 0.161423 O\n0.564134 0.715590 0.775162 O\n0.435866 0.284410 0.224838 O\n0.122255 0.098297 0.838577 O\n0.294844 0.805029 0.460733 O\n0.876972 0.427243 0.836716 O\n0.705156 0.194971 0.539267 O\n0.123028 0.572757 0.163284 O\n",
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],
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"density": 4.92753002536837,
"density_atomic": 0.06495064473973661,
"volume": 215.54828371757245,
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"formula_full": "Ca2 Ag4 O8",
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"energy": -71.49107090999999,
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{
"id": "mp-1042260",
"created_at": "2022-09-04T14:45:09.571916Z",
"structure_string": "Ca2 Sb4 O8\n1.0\n1.734028 6.877021 0.000000\n-1.734028 6.877021 0.000000\n0.000000 5.037699 10.171045\nCa Sb O\n2 4 8\ndirect\n0.734389 0.734389 0.757776 Ca\n0.265611 0.265611 0.242224 Ca\n0.383012 0.383012 0.882111 Sb\n0.886191 0.886191 0.412498 Sb\n0.113809 0.113809 0.587502 Sb\n0.616988 0.616988 0.117889 Sb\n0.097348 0.097348 0.234998 O\n0.580141 0.580141 0.709208 O\n0.419859 0.419859 0.290792 O\n0.902652 0.902652 0.765002 O\n0.770982 0.770982 0.102319 O\n0.256087 0.256087 0.603719 O\n0.229018 0.229018 0.897681 O\n0.743913 0.743913 0.396281 O\n",
"nsites": 14,
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"density": 4.75884254481314,
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"volume": 242.57834452092843,
"volume_molar": 10.434578114520042,
"formula_full": "Ca2 Sb4 O8",
"formula_reduced": "Ca(SbO2)2",
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{
"id": "mp-1042259",
"created_at": "2022-09-04T14:45:02.031028Z",
"structure_string": "Ca4 Ti2 Nb4 O16\n1.0\n3.172615 9.277804 0.000000\n-3.172615 9.277804 0.000000\n0.000000 0.159745 5.504578\nCa Ti Nb O\n4 2 4 16\ndirect\n0.885423 0.524931 0.760205 Ca\n0.475069 0.114577 0.739795 Ca\n0.114577 0.475069 0.239795 Ca\n0.524931 0.885423 0.260205 Ca\n0.623212 0.376788 0.750000 Ti\n0.376788 0.623212 0.250000 Ti\n0.034988 0.746842 0.758590 Nb\n0.253158 0.965012 0.741410 Nb\n0.965012 0.253158 0.241410 Nb\n0.746842 0.034988 0.258590 Nb\n0.081181 0.786315 0.106577 O\n0.213685 0.918819 0.393423 O\n0.918819 0.213685 0.893423 O\n0.786315 0.081181 0.606577 O\n0.317698 0.574418 0.581268 O\n0.425582 0.682302 0.918732 O\n0.682302 0.425582 0.418732 O\n0.574418 0.317698 0.081268 O\n0.880518 0.764594 0.489331 O\n0.235406 0.119482 0.010669 O\n0.469821 0.160020 0.336434 O\n0.839980 0.530179 0.163566 O\n0.530179 0.839980 0.663566 O\n0.160020 0.469821 0.836434 O\n0.764594 0.880518 0.989331 O\n0.119482 0.235406 0.510669 O\n",
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"formula_full": "Ca4 Ti2 Nb4 O16",
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{
"id": "mp-1042254",
"created_at": "2022-09-04T14:48:21.130248Z",
"structure_string": "Zn2 Sn4 O8\n1.0\n3.290045 0.000000 0.000000\n1.635061 7.652687 0.000000\n1.640943 0.954617 7.925270\nZn Sn O\n2 4 8\ndirect\n0.587113 0.883018 0.909864 Zn\n0.396669 0.138933 0.056966 Zn\n0.366147 0.831000 0.447054 Sn\n0.857071 0.505263 0.791559 Sn\n0.159785 0.516563 0.175407 Sn\n0.650192 0.190917 0.519872 Sn\n0.146807 0.325499 0.392404 O\n0.547705 0.665092 0.251757 O\n0.469524 0.356818 0.715183 O\n0.869502 0.696335 0.574557 O\n0.837421 0.993867 0.343081 O\n0.225843 0.660661 0.912669 O\n0.180222 0.027958 0.623958 O\n0.800555 0.361274 0.054225 O\n",
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"density": 6.105342862309938,
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"volume": 199.53994843709364,
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"formula_full": "Zn2 Sn4 O8",
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{
"id": "mp-1042253",
"created_at": "2022-09-04T14:46:07.223686Z",
"structure_string": "Mg2 Sn4 O8\n1.0\n1.620805 6.669091 0.000000\n-1.620805 6.669091 0.000000\n0.000000 5.149658 9.447210\nMg Sn O\n2 4 8\ndirect\n0.696923 0.696923 0.761069 Mg\n0.303077 0.303077 0.238931 Mg\n0.361712 0.361712 0.875134 Sn\n0.900429 0.900429 0.416082 Sn\n0.099571 0.099571 0.583918 Sn\n0.638288 0.638288 0.124866 Sn\n0.152760 0.152760 0.234457 O\n0.535613 0.535613 0.768421 O\n0.464387 0.464387 0.231579 O\n0.847240 0.847240 0.765543 O\n0.828740 0.828740 0.028635 O\n0.230748 0.230748 0.637378 O\n0.171260 0.171260 0.971365 O\n0.769252 0.769252 0.362622 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn",
"density": 5.296585774293979,
"density_atomic": 0.06854835852306333,
"volume": 204.23537925112606,
"volume_molar": 8.785244300159032,
"formula_full": "Mg2 Sn4 O8",
"formula_reduced": "Mg(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -88.1590025,
"energy_per_atom": -6.297071607142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.6630025,
"band_gap": 0.9073000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.851000Z",
"spacegroup": 12
},
{
"id": "mp-1042250",
"created_at": "2022-09-04T14:42:13.441783Z",
"structure_string": "Mg4 Sb8 O16\n1.0\n9.984326 0.000000 0.000000\n0.000000 6.981776 0.000000\n0.000000 0.187249 7.123243\nMg Sb O\n4 8 16\ndirect\n0.751183 0.690255 0.791342 Mg\n0.251183 0.309745 0.208658 Mg\n0.236878 0.024833 0.631252 Mg\n0.736878 0.975167 0.368748 Mg\n0.446099 0.950324 0.215463 Sb\n0.065025 0.939993 0.234230 Sb\n0.565025 0.060007 0.765770 Sb\n0.946099 0.049676 0.784537 Sb\n0.569980 0.394538 0.107682 Sb\n0.945996 0.368176 0.414202 Sb\n0.445996 0.631824 0.585798 Sb\n0.069980 0.605462 0.892318 Sb\n0.407782 0.489108 0.220112 O\n0.094612 0.468339 0.269474 O\n0.594612 0.531661 0.730526 O\n0.907782 0.510892 0.779888 O\n0.592078 0.149713 0.276548 O\n0.902177 0.116053 0.267453 O\n0.402177 0.883947 0.732547 O\n0.092078 0.850287 0.723452 O\n0.652025 0.888434 0.950793 O\n0.818277 0.907426 0.615061 O\n0.318277 0.092574 0.384939 O\n0.152025 0.111566 0.049207 O\n0.454346 0.209100 0.959541 O\n0.065757 0.199412 0.584417 O\n0.565757 0.800588 0.415583 O\n0.954346 0.790900 0.040459 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Sb",
"O"
],
"chemical_system": "Mg-O-Sb",
"density": 4.4386676393543345,
"density_atomic": 0.056389157713188594,
"volume": 496.54935692453535,
"volume_molar": 10.679607577453687,
"formula_full": "Mg4 Sb8 O16",
"formula_reduced": "Mg(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -173.65911552,
"energy_per_atom": -6.202111268571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.66711552,
"band_gap": 2.6114,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008938,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.498000Z",
"spacegroup": 4
}
]
}