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{
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{
"id": "mp-705019",
"created_at": "2022-09-04T14:40:09.302538Z",
"structure_string": "Cr2 P10 O30\n1.0\n9.728387 0.000000 0.000000\n0.000000 5.215124 0.000000\n0.000000 4.465194 12.332153\nCr P O\n2 10 30\ndirect\n0.997256 0.009466 0.995809 Cr\n0.002744 0.009466 0.495809 Cr\n0.529896 0.472393 0.142673 P\n0.822912 0.430246 0.080444 P\n0.532291 0.522051 0.360296 P\n0.983236 0.010604 0.246132 P\n0.016764 0.010604 0.746132 P\n0.173863 0.587562 0.913585 P\n0.177088 0.430246 0.580444 P\n0.826137 0.587562 0.413585 P\n0.467709 0.522051 0.860296 P\n0.470104 0.472393 0.642673 P\n0.155052 0.730789 0.554894 O\n0.486292 0.247359 0.436051 O\n0.939250 0.045777 0.839854 O\n0.479136 0.745757 0.069090 O\n0.877234 0.757385 0.292639 O\n0.663502 0.641672 0.401062 O\n0.589443 0.278530 0.660873 O\n0.661688 0.362701 0.098605 O\n0.868578 0.301216 0.999622 O\n0.873820 0.714961 0.494424 O\n0.338312 0.362701 0.598605 O\n0.942588 0.970262 0.652028 O\n0.404238 0.496200 0.751298 O\n0.410557 0.278530 0.160873 O\n0.131422 0.301216 0.499622 O\n0.844948 0.730789 0.054894 O\n0.852420 0.289374 0.436266 O\n0.336498 0.641672 0.901062 O\n0.589244 0.710297 0.843362 O\n0.147580 0.289374 0.936266 O\n0.126180 0.714961 0.994424 O\n0.057412 0.970262 0.152028 O\n0.410756 0.710297 0.343362 O\n0.513708 0.247359 0.936051 O\n0.122766 0.757385 0.792639 O\n0.060750 0.045777 0.339854 O\n0.520864 0.745757 0.569090 O\n0.595762 0.496200 0.251298 O\n0.118327 0.270823 0.700236 O\n0.881673 0.270823 0.200236 O\n",
"nsites": 42,
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"elements": [
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"density": 2.3719319072942935,
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"volume": 625.6686318980644,
"volume_molar": 8.97110612001612,
"formula_full": "Cr2 P10 O30",
"formula_reduced": "Cr(PO3)5",
"formula_anonymous": "AB5C15",
"energy": -320.52584097,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:47.246000Z",
"spacegroup": 7
},
{
"id": "mp-1043991",
"created_at": "2022-09-04T14:40:09.576245Z",
"structure_string": "La2 Mg2 Ta2 Fe2 O12\n1.0\n-0.000129 5.454329 -0.013552\n0.001872 -0.019602 8.032772\n5.618781 -0.000227 0.001288\nLa Mg Ta Fe O\n2 2 2 2 12\ndirect\n0.992172 0.249856 0.048941 La\n0.492056 0.749772 0.451329 La\n0.525924 0.256952 0.553772 Mg\n0.025825 0.757136 0.946453 Mg\n0.002659 0.498091 0.509707 Ta\n0.502791 0.998140 0.990264 Ta\n0.499005 0.499114 0.004387 Fe\n0.998821 0.998916 0.495525 Fe\n0.647293 0.769331 0.035182 O\n0.146751 0.269165 0.465187 O\n0.194604 0.938625 0.183640 O\n0.694331 0.438818 0.316282 O\n0.164216 0.570877 0.203461 O\n0.664397 0.070976 0.296356 O\n0.902051 0.734346 0.566619 O\n0.401694 0.234172 0.932938 O\n0.281851 0.557242 0.716314 O\n0.782030 0.057700 0.783732 O\n0.290952 0.925292 0.724810 O\n0.790573 0.425484 0.775100 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Fe-La-Mg-O-Ta",
"density": 6.691359007708056,
"density_atomic": 0.08124259303364038,
"volume": 246.17628823982187,
"volume_molar": 7.4125412977727,
"formula_full": "La2 Mg2 Ta2 Fe2 O12",
"formula_reduced": "LaMgTaFeO6",
"formula_anonymous": "ABCDE6",
"energy": -174.17942212,
"energy_per_atom": -8.708971106,
"energy_above_hull": null,
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"energy_uncorrected": -161.42342212,
"band_gap": 2.8630000000000004,
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"is_magnetic": true,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.436000Z",
"spacegroup": 7
},
{
"id": "mp-8184",
"created_at": "2022-09-04T14:40:11.440779Z",
"structure_string": "Li4 Zn2 Ge2 O8\n1.0\n5.501216 0.000000 0.000000\n0.000000 5.122283 0.000000\n0.000000 5.098867 6.444219\nLi Zn Ge O\n4 2 2 8\ndirect\n0.837250 0.501542 0.999864 Li\n0.671755 0.752855 0.248215 Li\n0.328245 0.752855 0.748215 Li\n0.162750 0.501542 0.499864 Li\n0.667357 0.247630 0.752054 Zn\n0.332643 0.247630 0.252054 Zn\n0.830329 0.996393 0.499610 Ge\n0.169671 0.996393 0.999610 Ge\n0.176732 0.647317 0.000468 O\n0.678816 0.881144 0.728017 O\n0.823268 0.647317 0.500468 O\n0.321184 0.881144 0.228017 O\n0.136791 0.109592 0.498902 O\n0.863209 0.109592 0.998902 O\n0.678052 0.337527 0.271869 O\n0.321948 0.337527 0.771869 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Ge",
"O"
],
"chemical_system": "Ge-Li-O-Zn",
"density": 3.9490870276404304,
"density_atomic": 0.08811045118491656,
"volume": 181.59026295780683,
"volume_molar": 6.834763276108292,
"formula_full": "Li4 Zn2 Ge2 O8",
"formula_reduced": "Li2ZnGeO4",
"formula_anonymous": "ABC2D4",
"energy": -94.59499193,
"energy_per_atom": -5.912186995625,
"energy_above_hull": null,
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"energy_uncorrected": -89.09899193,
"band_gap": 3.1053,
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"total_magnetization": 0.0006798,
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"updated_at": "2021-11-28T01:34:49.882000Z",
"spacegroup": 7
},
{
"id": "mp-27048",
"created_at": "2022-09-04T14:40:11.433191Z",
"structure_string": "Li2 Cu2 P2 O8\n1.0\n5.367388 0.000000 0.000000\n0.000000 5.047769 0.000000\n0.000000 4.976312 6.120004\nLi Cu P O\n2 2 2 8\ndirect\n0.664396 0.245213 0.753003 Li\n0.335604 0.245213 0.253003 Li\n0.817891 0.987818 0.498914 Cu\n0.182109 0.987818 0.998914 Cu\n0.150370 0.502286 0.500061 P\n0.849630 0.502286 0.000061 P\n0.308780 0.222996 0.704627 O\n0.117391 0.375789 0.017006 O\n0.855002 0.825588 0.983275 O\n0.715943 0.592094 0.793996 O\n0.882609 0.375789 0.517006 O\n0.691220 0.222996 0.204627 O\n0.144998 0.825588 0.483275 O\n0.284057 0.592094 0.293996 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.314008703640819,
"density_atomic": 0.08443332002803762,
"volume": 165.81131708845567,
"volume_molar": 7.132422079340524,
"formula_full": "Li2 Cu2 P2 O8",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -92.67942254,
"energy_per_atom": -6.619958752857143,
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"updated_at": "2021-11-28T01:34:56.968000Z",
"spacegroup": 7
},
{
"id": "mp-1348193",
"created_at": "2022-09-04T14:40:10.762130Z",
"structure_string": "Ca2 Fe4 F20\n1.0\n9.996704 0.000000 0.000000\n0.000000 5.519805 0.000000\n0.000000 2.690644 7.281054\nCa Fe F\n2 4 20\ndirect\n0.766603 0.470851 0.754176 Ca\n0.233397 0.470851 0.254176 Ca\n0.006134 0.113768 0.599789 Fe\n0.501197 0.882641 0.901798 Fe\n0.498803 0.882641 0.401798 Fe\n0.993866 0.113768 0.099789 Fe\n0.125561 0.382153 0.547942 F\n0.620137 0.619379 0.929493 F\n0.379863 0.619379 0.429493 F\n0.874439 0.382153 0.047942 F\n0.870587 0.344096 0.515319 F\n0.366221 0.647827 0.004032 F\n0.633779 0.647827 0.504032 F\n0.129413 0.344096 0.015319 F\n0.642099 0.110824 0.812878 F\n0.136126 0.892223 0.690683 F\n0.863874 0.892223 0.190683 F\n0.357901 0.110824 0.312878 F\n0.391224 0.143386 0.868431 F\n0.889310 0.844278 0.634897 F\n0.110690 0.844278 0.134897 F\n0.608776 0.143386 0.368431 F\n0.948445 0.146228 0.839098 F\n0.458232 0.873200 0.656004 F\n0.541768 0.873200 0.156004 F\n0.051555 0.146228 0.339098 F\n",
"nsites": 26,
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"elements": [
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"Fe",
"F"
],
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"density": 2.82498000413262,
"density_atomic": 0.06471404215509242,
"volume": 401.76751651038734,
"volume_molar": 9.305771297004526,
"formula_full": "Ca2 Fe4 F20",
"formula_reduced": "CaFe2F10",
"formula_anonymous": "AB2C10",
"energy": -144.38358826,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:49.313000Z",
"spacegroup": 7
},
{
"id": "mp-1101526",
"created_at": "2022-09-04T14:40:10.853341Z",
"structure_string": "Li2 Co4 P10 O30\n1.0\n8.464346 0.000000 0.000000\n0.000000 5.276820 0.000000\n0.000000 4.123928 12.888091\nLi Co P O\n2 4 10 30\ndirect\n0.005528 0.054881 0.469174 Li\n0.994472 0.054881 0.969174 Li\n0.685309 0.934378 0.967538 Co\n0.691159 0.060992 0.539401 Co\n0.314691 0.934378 0.467538 Co\n0.308841 0.060992 0.039401 Co\n0.178233 0.363431 0.601981 P\n0.508491 0.497856 0.641944 P\n0.942339 0.001832 0.749465 P\n0.506733 0.498058 0.861060 P\n0.821767 0.363431 0.101981 P\n0.491509 0.497856 0.141944 P\n0.057661 0.001832 0.249465 P\n0.493267 0.498058 0.361060 P\n0.822865 0.645391 0.394092 P\n0.177135 0.645391 0.894092 P\n0.133617 0.065154 0.340118 O\n0.487581 0.207860 0.924932 O\n0.489494 0.792634 0.583517 O\n0.136922 0.361185 0.952459 O\n0.858169 0.650741 0.047495 O\n0.810446 0.171354 0.039601 O\n0.510506 0.792634 0.083517 O\n0.380926 0.342596 0.098506 O\n0.658862 0.351339 0.167635 O\n0.149800 0.937337 0.166148 O\n0.938905 0.250776 0.198455 O\n0.426290 0.487343 0.252957 O\n0.937412 0.751265 0.295823 O\n0.189300 0.847117 0.952087 O\n0.660827 0.641197 0.330594 O\n0.386150 0.669889 0.399417 O\n0.512419 0.207860 0.424932 O\n0.863078 0.361185 0.452459 O\n0.339173 0.641197 0.830594 O\n0.189554 0.171354 0.539601 O\n0.141831 0.650741 0.547495 O\n0.613850 0.669889 0.899417 O\n0.619074 0.342596 0.598506 O\n0.341138 0.351339 0.667635 O\n0.850200 0.937337 0.666148 O\n0.061095 0.250776 0.698455 O\n0.573710 0.487343 0.752957 O\n0.062588 0.751265 0.795823 O\n0.866383 0.065154 0.840118 O\n0.810700 0.847117 0.452087 O\n",
"nsites": 46,
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"P",
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],
"chemical_system": "Co-Li-O-P",
"density": 2.9981276353856074,
"density_atomic": 0.07991044514421612,
"volume": 575.644396886825,
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"formula_full": "Li2 Co4 P10 O30",
"formula_reduced": "LiCo2(PO3)5",
"formula_anonymous": "AB2C5D15",
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"spacegroup": 7
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{
"id": "mp-1227477",
"created_at": "2022-09-04T14:40:10.867197Z",
"structure_string": "Ca4 La2 Ta2 O12\n1.0\n5.705672 0.000000 -0.009133\n0.000000 5.937429 0.000000\n-0.000216 0.000000 8.237483\nCa La Ta O\n4 2 2 12\ndirect\n0.512320 0.948790 0.245568 Ca\n0.012320 0.551210 0.745568 Ca\n0.999266 0.997090 0.499561 Ca\n0.499266 0.502910 0.999561 Ca\n0.487284 0.052240 0.754348 La\n0.987284 0.447760 0.254348 La\n0.499588 0.501066 0.501233 Ta\n0.999588 0.998934 0.001233 Ta\n0.828377 0.715958 0.067444 O\n0.328377 0.784042 0.567444 O\n0.171450 0.281358 0.932394 O\n0.671450 0.218642 0.432394 O\n0.387540 0.553235 0.270721 O\n0.887540 0.946765 0.770721 O\n0.613549 0.449304 0.729342 O\n0.113549 0.050696 0.229342 O\n0.788626 0.676994 0.447786 O\n0.288626 0.823006 0.947786 O\n0.212000 0.323024 0.551603 O\n0.712000 0.176976 0.051603 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.902908616158905,
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"volume": 279.0613843753467,
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"formula_full": "Ca4 La2 Ta2 O12",
"formula_reduced": "Ca2LaTaO6",
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"energy": -172.84496628,
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"updated_at": "2021-11-28T01:34:54.712000Z",
"spacegroup": 7
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{
"id": "mp-766426",
"created_at": "2022-09-04T14:40:12.370469Z",
"structure_string": "Li4 Co4 P8 O28\n1.0\n5.192751 0.000000 0.000000\n0.000000 8.006995 0.000000\n0.000000 5.062106 12.808259\nLi Co P O\n4 4 8 28\ndirect\n0.520445 0.418726 0.825975 Li\n0.913653 0.973057 0.169720 Li\n0.086347 0.973057 0.669720 Li\n0.479555 0.418726 0.325975 Li\n0.034620 0.730134 0.371473 Co\n0.965380 0.730134 0.871473 Co\n0.515319 0.268574 0.145157 Co\n0.484681 0.268574 0.645157 Co\n0.447813 0.819526 0.197109 P\n0.034128 0.302828 0.982140 P\n0.541797 0.698909 0.517645 P\n0.552187 0.819526 0.697109 P\n0.981994 0.179128 0.306365 P\n0.965872 0.302828 0.482140 P\n0.458203 0.698909 0.017645 P\n0.018006 0.179128 0.806365 P\n0.278675 0.271881 0.772290 O\n0.984832 0.156525 0.927472 O\n0.783215 0.281050 0.747637 O\n0.450166 0.516971 0.595585 O\n0.324118 0.312008 0.998236 O\n0.828022 0.695585 0.492718 O\n0.369435 0.774242 0.422242 O\n0.915345 0.477131 0.903021 O\n0.507997 0.013971 0.187243 O\n0.362634 0.684627 0.765709 O\n0.966018 0.986313 0.308335 O\n0.513804 0.838435 0.576319 O\n0.836073 0.772688 0.723071 O\n0.883191 0.226307 0.083661 O\n0.630565 0.774242 0.922242 O\n0.721325 0.271881 0.272290 O\n0.015168 0.156525 0.427472 O\n0.492003 0.013971 0.687243 O\n0.216785 0.281050 0.247637 O\n0.033982 0.986313 0.808335 O\n0.549834 0.516971 0.095585 O\n0.116809 0.226307 0.583661 O\n0.675882 0.312008 0.498236 O\n0.171978 0.695585 0.992718 O\n0.084655 0.477131 0.403021 O\n0.637366 0.684627 0.265709 O\n0.486196 0.838435 0.076319 O\n0.163927 0.772688 0.223071 O\n",
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"elements": [
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"formula_full": "Li4 Co4 P8 O28",
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"spacegroup": 7
},
{
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{
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{
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{
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"structure_string": "Li8 Fe4 P4 O20\n1.0\n5.608315 0.000000 0.000000\n0.000000 4.886323 0.000000\n0.000000 4.750707 15.860599\nLi Fe P O\n8 4 4 20\ndirect\n0.577038 0.591940 0.411070 Li\n0.086712 0.910276 0.093325 Li\n0.092814 0.493292 0.510066 Li\n0.423932 0.193655 0.306176 Li\n0.913288 0.910276 0.593325 Li\n0.422962 0.591940 0.911070 Li\n0.907186 0.493292 0.010066 Li\n0.576068 0.193655 0.806176 Li\n0.081495 0.708055 0.297692 Fe\n0.584344 0.810009 0.197081 Fe\n0.918505 0.708055 0.797692 Fe\n0.415656 0.810009 0.697081 Fe\n0.084763 0.111430 0.901550 P\n0.590101 0.408576 0.596293 P\n0.915237 0.111430 0.401550 P\n0.409899 0.408576 0.096293 P\n0.923807 0.291383 0.825319 O\n0.479781 0.438240 0.682364 O\n0.911192 0.871027 0.199898 O\n0.411382 0.792889 0.298487 O\n0.845652 0.519949 0.587798 O\n0.341203 0.218498 0.888721 O\n0.971884 0.125594 0.984182 O\n0.430690 0.554776 0.521514 O\n0.928855 0.790743 0.395092 O\n0.408880 0.074305 0.109587 O\n0.076193 0.291383 0.325319 O\n0.520219 0.438240 0.182364 O\n0.088808 0.871027 0.699898 O\n0.588618 0.792889 0.798487 O\n0.658797 0.218498 0.388721 O\n0.154348 0.519949 0.087798 O\n0.028116 0.125594 0.484182 O\n0.569310 0.554776 0.021514 O\n0.071145 0.790743 0.895092 O\n0.591120 0.074305 0.609587 O\n",
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}