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{
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{
"id": "mp-677743",
"created_at": "2022-09-04T14:39:45.108321Z",
"structure_string": "Na12 Ca8 Ta12 Ti8 O60\n1.0\n5.488798 0.000000 0.000000\n0.008308 -5.569114 0.000000\n0.037699 -0.027433 -38.934666\nNa Ca Ta Ti O\n12 8 12 8 60\ndirect\n0.009351 0.016204 0.849489 Na\n0.009856 0.020363 0.649907 Na\n0.005977 0.025406 0.450299 Na\n0.012027 0.020146 0.248783 Na\n0.012439 0.037047 0.047956 Na\n0.494623 0.512152 0.649786 Na\n0.499268 0.509356 0.848765 Na\n0.480019 0.522084 0.448931 Na\n0.491726 0.518330 0.248378 Na\n0.496780 0.531700 0.048808 Na\n0.500161 0.475637 0.353528 Na\n0.509803 0.475323 0.152728 Na\n0.517478 0.460720 0.949141 Ca\n0.509052 0.461586 0.749537 Ca\n0.510497 0.461472 0.550240 Ca\n0.994628 0.947093 0.949251 Ca\n0.988628 0.946250 0.749733 Ca\n0.990059 0.946420 0.550406 Ca\n0.981878 0.954128 0.353635 Ca\n0.990830 0.956481 0.152562 Ca\n0.498837 0.992314 0.898991 Ta\n0.495236 0.993062 0.699301 Ta\n0.496604 0.991804 0.499411 Ta\n0.497269 0.004283 0.099959 Ta\n0.495607 0.997986 0.299872 Ta\n0.503013 0.994317 0.000685 Ta\n0.495834 0.990622 0.800471 Ta\n0.496077 0.991383 0.600881 Ta\n0.486288 0.002094 0.400806 Ta\n0.499949 0.994946 0.200701 Ta\n0.000105 0.494193 0.301081 Ta\n0.000052 0.500538 0.099161 Ta\n0.014143 0.488945 0.998432 Ti\n0.006332 0.485728 0.896224 Ti\n0.005998 0.484966 0.600851 Ti\n0.004855 0.484896 0.499993 Ti\n0.002997 0.487447 0.201577 Ti\n0.007533 0.484212 0.798981 Ti\n0.001689 0.486592 0.697685 Ti\n0.983494 0.495408 0.403602 Ti\n0.083955 0.519913 0.950136 O\n0.079096 0.520781 0.750370 O\n0.079809 0.519806 0.550945 O\n0.069966 0.520266 0.350269 O\n0.072347 0.520040 0.149124 O\n0.212987 0.788798 0.606585 O\n0.214741 0.779669 0.407132 O\n0.220120 0.781625 0.205709 O\n0.210015 0.791415 0.805542 O\n0.213689 0.790474 0.893567 O\n0.211371 0.790127 0.693835 O\n0.210428 0.791367 0.494915 O\n0.217835 0.783345 0.293166 O\n0.213049 0.798246 0.004891 O\n0.216018 0.792647 0.092660 O\n0.290120 0.290857 0.892635 O\n0.285873 0.289626 0.805703 O\n0.285291 0.290986 0.693564 O\n0.283930 0.288754 0.606950 O\n0.268409 0.278057 0.408093 O\n0.286309 0.292834 0.494462 O\n0.288279 0.287980 0.091195 O\n0.293997 0.294640 0.005784 O\n0.283399 0.281782 0.292543 O\n0.273610 0.278195 0.207181 O\n0.422216 0.027599 0.949192 O\n0.415701 0.024011 0.749680 O\n0.414803 0.013161 0.350277 O\n0.415627 0.025465 0.550668 O\n0.420460 0.020374 0.149375 O\n0.578665 0.992387 0.649972 O\n0.577870 0.989005 0.849391 O\n0.573072 0.990014 0.450983 O\n0.574621 0.988712 0.250711 O\n0.578403 0.987199 0.049618 O\n0.716036 0.724432 0.989075 O\n0.720038 0.723661 0.908677 O\n0.716680 0.725218 0.709493 O\n0.713988 0.723470 0.789750 O\n0.724282 0.731753 0.393131 O\n0.717167 0.724968 0.590800 O\n0.716106 0.725668 0.510956 O\n0.722613 0.726232 0.309185 O\n0.729033 0.734416 0.191554 O\n0.722278 0.728766 0.108111 O\n0.785193 0.222876 0.908485 O\n0.788640 0.221635 0.989969 O\n0.778958 0.223353 0.789953 O\n0.779535 0.225072 0.709490 O\n0.781259 0.223022 0.510516 O\n0.784989 0.213800 0.309649 O\n0.779265 0.225183 0.590838 O\n0.774378 0.224588 0.392479 O\n0.788717 0.216698 0.108157 O\n0.779315 0.225994 0.191759 O\n0.934101 0.486439 0.849519 O\n0.930529 0.486776 0.650270 O\n0.923698 0.487827 0.451711 O\n0.927614 0.490733 0.250135 O\n0.932512 0.493629 0.048987 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Ta",
"Ti",
"O"
],
"chemical_system": "Ca-Na-O-Ta-Ti",
"density": 5.735523693747071,
"density_atomic": 0.08402338823876634,
"volume": 1190.1448167721287,
"volume_molar": 7.167219611386169,
"formula_full": "Na12 Ca8 Ta12 Ti8 O60",
"formula_reduced": "Na3Ca2Ta3Ti2O15",
"formula_anonymous": "A2B2C3D3E15",
"energy": -859.52518276,
"energy_per_atom": -8.5952518276,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -818.30518276,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.731000Z",
"spacegroup": 1
},
{
"id": "mp-1221792",
"created_at": "2022-09-04T14:39:45.150328Z",
"structure_string": "Mn4 Cd8 Te4 O24\n1.0\n4.599312 2.685415 3.720667\n-9.208621 5.326427 7.486065\n-0.021886 -5.313622 3.706690\nMn Cd Te O\n4 8 4 24\ndirect\n0.564425 0.525952 0.746585 Mn\n0.048613 0.874718 0.562224 Mn\n0.564442 0.026056 0.746477 Mn\n0.048738 0.374636 0.562239 Mn\n0.749091 0.282858 0.052013 Cd\n0.749097 0.782857 0.052008 Cd\n0.437946 0.475313 0.253735 Cd\n0.437935 0.975300 0.253712 Cd\n0.951401 0.125841 0.437973 Cd\n0.951373 0.625834 0.437999 Cd\n0.252754 0.217800 0.950645 Cd\n0.252744 0.717809 0.950621 Cd\n0.501913 0.252590 0.506813 Te\n0.501911 0.752598 0.506831 Te\n0.000432 0.498071 0.994583 Te\n0.000421 0.998091 0.994577 Te\n0.915780 0.017777 0.704316 O\n0.915767 0.517699 0.704224 O\n0.041685 0.354762 0.908262 O\n0.041672 0.854773 0.908259 O\n0.708356 0.464293 0.032759 O\n0.708356 0.964316 0.032741 O\n0.074583 0.470040 0.284849 O\n0.074578 0.970057 0.284836 O\n0.958015 0.142004 0.077853 O\n0.957996 0.641983 0.077855 O\n0.288542 0.035509 0.944453 O\n0.288544 0.535504 0.944456 O\n0.437425 0.396240 0.578362 O\n0.437395 0.896269 0.578520 O\n0.790961 0.285628 0.444553 O\n0.790922 0.785623 0.444464 O\n0.565243 0.209996 0.792074 O\n0.565241 0.709999 0.792082 O\n0.564101 0.107398 0.445043 O\n0.564112 0.607396 0.445049 O\n0.210042 0.226286 0.565831 O\n0.210039 0.726292 0.565837 O\n0.438681 0.286915 0.217182 O\n0.438727 0.786915 0.217106 O\n",
"nsites": 40,
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"elements": [
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"Cd",
"Te",
"O"
],
"chemical_system": "Cd-Mn-O-Te",
"density": 6.106940138357121,
"density_atomic": 0.07306324077918533,
"volume": 547.4709248237375,
"volume_molar": 8.242367428239813,
"formula_full": "Mn4 Cd8 Te4 O24",
"formula_reduced": "MnCd2TeO6",
"formula_anonymous": "ABC2D6",
"energy": -241.91972835,
"energy_per_atom": -6.04799320875,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.540000Z",
"spacegroup": 1
},
{
"id": "mp-698706",
"created_at": "2022-09-04T14:39:45.158905Z",
"structure_string": "Na6 Co6 P12 H6 O42\n1.0\n6.580942 0.000000 0.000000\n0.228792 6.585758 0.000000\n1.327256 1.732105 18.521900\nNa Co P H O\n6 6 12 6 42\ndirect\n0.312444 0.612971 0.085743 Na\n0.645820 0.612948 0.418968 Na\n0.948309 0.343580 0.253932 Na\n0.050439 0.655713 0.746658 Na\n0.281328 0.343107 0.587280 Na\n0.616255 0.344597 0.920141 Na\n0.490303 0.143772 0.205198 Co\n0.837524 0.855384 0.127842 Co\n0.823135 0.145203 0.538978 Co\n0.170461 0.854789 0.460626 Co\n0.156853 0.145052 0.871808 Co\n0.509399 0.854620 0.795135 Co\n0.207601 0.117004 0.045299 P\n0.499259 0.641997 0.239507 P\n0.541285 0.117598 0.378400 P\n0.833706 0.357533 0.093321 P\n0.833163 0.642754 0.573017 P\n0.873832 0.119488 0.711840 P\n0.126478 0.881169 0.288177 P\n0.166739 0.357139 0.426646 P\n0.166366 0.641320 0.906413 P\n0.459226 0.880372 0.621474 P\n0.500269 0.358507 0.760079 P\n0.792432 0.880900 0.955146 P\n0.495053 0.282497 0.066870 H\n0.828517 0.282372 0.400282 H\n0.841534 0.717007 0.267087 H\n0.159017 0.283615 0.733855 H\n0.174520 0.716451 0.599374 H\n0.508177 0.717071 0.933892 H\n0.126871 0.921282 0.084118 O\n0.309440 0.712905 0.292687 O\n0.364454 0.206310 0.094066 O\n0.428466 0.463724 0.202192 O\n0.460165 0.920992 0.417543 O\n0.547447 0.828907 0.184420 O\n0.634630 0.113861 0.302333 O\n0.659058 0.404828 0.043686 O\n0.672459 0.591460 0.289731 O\n0.700978 0.888717 0.031023 O\n0.643088 0.713262 0.625971 O\n0.697684 0.206220 0.427557 O\n0.784826 0.173445 0.149820 O\n0.762240 0.464268 0.535799 O\n0.795227 0.921286 0.750485 O\n0.908534 0.536108 0.129884 O\n0.882132 0.829484 0.517922 O\n0.967163 0.795368 0.239531 O\n0.024491 0.286445 0.040648 O\n0.967717 0.114750 0.635621 O\n0.992324 0.404885 0.377100 O\n0.007401 0.592637 0.622836 O\n0.034564 0.889221 0.364542 O\n0.976049 0.712738 0.959309 O\n0.032426 0.203972 0.760987 O\n0.117545 0.172905 0.483067 O\n0.096573 0.463612 0.868570 O\n0.204518 0.078439 0.249053 O\n0.242006 0.535360 0.463326 O\n0.215262 0.827410 0.850641 O\n0.301256 0.795182 0.572280 O\n0.357798 0.286171 0.374022 O\n0.301191 0.113728 0.968747 O\n0.326073 0.406536 0.710136 O\n0.338993 0.592182 0.956716 O\n0.365587 0.885726 0.697789 O\n0.451704 0.172315 0.815854 O\n0.537324 0.078732 0.582907 O\n0.569654 0.536539 0.797656 O\n0.633777 0.795463 0.906256 O\n0.690586 0.287091 0.707312 O\n0.871542 0.078604 0.915537 O\n",
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],
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"density": 3.1881703306181923,
"density_atomic": 0.0896918805737664,
"volume": 802.7482481068524,
"volume_molar": 6.714254090198429,
"formula_full": "Na6 Co6 P12 H6 O42",
"formula_reduced": "NaCoP2HO7",
"formula_anonymous": "ABCD2E7",
"energy": -509.71443016,
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"updated_at": "2021-11-28T01:34:29.384000Z",
"spacegroup": 1
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{
"id": "mp-1175255",
"created_at": "2022-09-04T14:39:45.167295Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n-3.003410 0.000000 0.000000\n1.066382 7.569930 0.000000\n-0.341401 -2.999525 -9.708629\nLi Mn Co O\n7 4 1 12\ndirect\n0.826034 0.661846 0.747285 Li\n0.159862 0.331378 0.250344 Li\n0.508941 0.002367 0.744870 Li\n0.163113 0.333949 0.745004 Li\n0.500082 0.998388 0.261752 Li\n0.846965 0.678188 0.257464 Li\n0.990785 0.994544 0.491937 Li\n0.999937 0.999944 0.999839 Mn\n0.337997 0.672796 0.499427 Mn\n0.667307 0.333161 0.999044 Mn\n0.333779 0.667119 0.000996 Mn\n0.664099 0.321797 0.504011 Co\n0.382826 0.830260 0.882196 O\n0.778523 0.510997 0.398242 O\n0.049083 0.161300 0.879624 O\n0.718276 0.498826 0.883211 O\n0.072991 0.187763 0.386698 O\n0.401933 0.816220 0.382319 O\n0.271773 0.495733 0.610855 O\n0.614562 0.170200 0.116714 O\n0.880595 0.809429 0.608435 O\n0.599541 0.186797 0.615692 O\n0.949733 0.837208 0.117764 O\n0.281263 0.499791 0.116277 O\n",
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"elements": [
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"volume": 220.73153909687758,
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"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
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"updated_at": "2021-11-28T01:34:30.891000Z",
"spacegroup": 1
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{
"id": "mp-770849",
"created_at": "2022-09-04T14:39:45.425755Z",
"structure_string": "V4 Cr4 O12\n1.0\n5.118097 0.002719 -0.004025\n-2.562043 1.467747 4.647193\n2.551406 -7.358721 4.647521\nV Cr O\n4 4 12\ndirect\n0.147013 0.873109 0.574478 V\n0.151508 0.370748 0.075254 V\n0.354940 0.877255 0.173568 V\n0.850746 0.128134 0.426395 V\n0.346766 0.370901 0.675474 Cr\n0.653397 0.629466 0.324573 Cr\n0.650189 0.127419 0.826123 Cr\n0.850653 0.623697 0.924272 Cr\n0.051459 0.524408 0.723423 O\n0.051524 0.025702 0.223875 O\n0.447115 0.874361 0.373816 O\n0.557916 0.624802 0.124334 O\n0.248872 0.773346 0.973895 O\n0.251219 0.280291 0.473129 O\n0.746917 0.721442 0.527196 O\n0.748842 0.224753 0.025408 O\n0.447513 0.374489 0.874766 O\n0.550880 0.126029 0.626816 O\n0.946031 0.974540 0.776127 O\n0.946499 0.475107 0.277078 O\n",
"nsites": 20,
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"elements": [
"V",
"Cr",
"O"
],
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"density": 4.775317076770437,
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"volume": 209.9419061973823,
"volume_molar": 6.321498552716763,
"formula_full": "V4 Cr4 O12",
"formula_reduced": "VCrO3",
"formula_anonymous": "ABC3",
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"spacegroup": 1
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{
"id": "mp-1177895",
"created_at": "2022-09-04T14:39:45.336655Z",
"structure_string": "Li4 Mn2 V2 P6 O24\n1.0\n9.211028 -0.186136 0.299807\n-0.203772 8.284144 0.072704\n3.878503 4.082446 6.228178\nLi Mn V P O\n4 2 2 6 24\ndirect\n0.138506 0.078919 0.582578 Li\n0.612739 0.782987 0.668353 Li\n0.961090 0.989274 0.193177 Li\n0.854727 0.241120 0.833336 Li\n0.554261 0.857678 0.293132 Mn\n0.426189 0.147366 0.722235 Mn\n0.048436 0.365863 0.294208 V\n0.951249 0.645821 0.706322 V\n0.245157 0.044936 0.211437 P\n0.240787 0.460426 0.499375 P\n0.249375 0.757698 0.782752 P\n0.750611 0.251379 0.226769 P\n0.752179 0.530497 0.517676 P\n0.744585 0.951671 0.799372 P\n0.085865 0.836553 0.397055 O\n0.241437 0.110900 0.006971 O\n0.187005 0.182397 0.287492 O\n0.193219 0.487182 0.331586 O\n0.084883 0.468385 0.681456 O\n0.121356 0.799543 0.707887 O\n0.415915 0.027972 0.185923 O\n0.249673 0.255534 0.609234 O\n0.415014 0.621913 0.372158 O\n0.184280 0.543202 0.977621 O\n0.264289 0.897498 0.848690 O\n0.433143 0.796304 0.591762 O\n0.575804 0.215627 0.416636 O\n0.737543 0.107820 0.158944 O\n0.824279 0.462860 0.018360 O\n0.568042 0.380472 0.647788 O\n0.748600 0.741234 0.417362 O\n0.584662 0.966235 0.790664 O\n0.890785 0.209518 0.283044 O\n0.893667 0.514527 0.332085 O\n0.800350 0.485188 0.687824 O\n0.793007 0.795023 0.750157 O\n0.724685 0.899025 0.013835 O\n0.906828 0.152071 0.626795 O\n",
"nsites": 38,
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"elements": [
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"V",
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"O"
],
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"density": 2.9068684457854093,
"density_atomic": 0.08219072825515965,
"volume": 462.3392541556473,
"volume_molar": 7.327031756312429,
"formula_full": "Li4 Mn2 V2 P6 O24",
"formula_reduced": "Li2MnV(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -293.69760872,
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"updated_at": "2021-11-28T01:34:41.143000Z",
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},
{
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"density_atomic": 0.07788827169588941,
"volume": 269.6169723985323,
"volume_molar": 7.731768376519029,
"formula_full": "Mg1 V1 Fe1 P4 O14",
"formula_reduced": "MgVFe(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -165.39670702,
"energy_per_atom": -7.876033667619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.82270702,
"band_gap": 1.6975999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0012106,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.199000Z",
"spacegroup": 1
}
]
}