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{
"id": "mp-1358627",
"created_at": "2022-09-04T14:39:08.244752Z",
"structure_string": "Ba4 Ce1 Eu3 Tl2 Cu4 O18\n1.0\n-3.882462 0.000000 0.000000\n-0.001526 -7.748122 0.000000\n1.941688 1.931255 15.694259\nBa Ce Eu Tl Cu O\n4 1 3 2 4 18\ndirect\n0.584825 0.707362 0.830239 Ba\n0.584842 0.207718 0.830144 Ba\n0.415387 0.292313 0.169180 Ba\n0.415033 0.792372 0.169771 Ba\n0.290213 0.354809 0.419562 Ce\n0.708327 0.144598 0.583568 Eu\n0.708270 0.647277 0.583548 Eu\n0.291162 0.854417 0.417489 Eu\n0.052155 0.999866 0.000088 Tl\n0.947094 0.500010 0.999919 Tl\n0.150058 0.424773 0.698684 Cu\n0.150774 0.925209 0.700579 Cu\n0.848398 0.575735 0.300990 Cu\n0.849933 0.074592 0.301164 Cu\n0.656317 0.421543 0.685870 O\n0.656730 0.922242 0.689122 O\n0.156301 0.672716 0.687795 O\n0.156282 0.171409 0.687879 O\n0.342255 0.572651 0.312920 O\n0.344180 0.083834 0.312946 O\n0.842198 0.328641 0.315089 O\n0.843826 0.827846 0.311905 O\n0.500206 0.250342 0.999905 O\n0.500313 0.749754 0.000216 O\n0.057586 0.466331 0.865152 O\n0.077106 0.966230 0.865599 O\n0.922798 0.533523 0.134781 O\n0.942637 0.033913 0.134771 O\n0.752905 0.373741 0.494495 O\n0.749444 0.875294 0.500951 O\n0.251309 0.616618 0.497848 O\n0.251137 0.132321 0.497833 O\n",
"nsites": 32,
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],
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"volume_molar": 8.884753918015658,
"formula_full": "Ba4 Ce1 Eu3 Tl2 Cu4 O18",
"formula_reduced": "Ba4CeEu3Tl2(Cu2O9)2",
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"updated_at": "2021-11-28T01:34:34.780000Z",
"spacegroup": 1
},
{
"id": "mp-707071",
"created_at": "2022-09-04T14:39:10.515921Z",
"structure_string": "Zn2 H20 C8 N12 Cl4 O8\n1.0\n7.366455 0.000000 0.000000\n0.000000 8.150436 0.000000\n0.000000 6.684194 9.612857\nZn H C N Cl O\n2 20 8 12 4 8\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.147214 0.667826 0.801061 H\n0.647214 0.332174 0.698939 H\n0.852786 0.332174 0.198939 H\n0.352786 0.667826 0.301061 H\n0.928300 0.599969 0.790299 H\n0.428300 0.400031 0.709701 H\n0.071700 0.400031 0.209701 H\n0.571700 0.599969 0.290299 H\n0.401901 0.883382 0.981440 H\n0.901901 0.116618 0.518560 H\n0.598099 0.116618 0.018560 H\n0.098099 0.883382 0.481440 H\n0.428057 0.762435 0.896437 H\n0.928057 0.237565 0.603563 H\n0.571943 0.237565 0.103563 H\n0.071943 0.762435 0.396437 H\n0.689546 0.700722 0.849855 H\n0.189546 0.299278 0.650145 H\n0.310454 0.299278 0.150145 H\n0.810454 0.700722 0.349855 H\n0.952655 0.765688 0.874763 C\n0.452655 0.234312 0.625237 C\n0.047345 0.234312 0.125237 C\n0.547345 0.765688 0.374763 C\n0.663436 0.839342 0.949517 C\n0.163436 0.160658 0.550483 C\n0.336564 0.160658 0.050483 C\n0.836564 0.839342 0.449517 C\n0.765328 0.760552 0.891902 N\n0.265328 0.239448 0.608098 N\n0.234672 0.239448 0.108098 N\n0.734672 0.760552 0.391902 N\n0.011145 0.671761 0.817891 N\n0.511145 0.328239 0.682109 N\n0.988855 0.328239 0.182109 N\n0.488855 0.671761 0.317891 N\n0.483994 0.819393 0.946631 N\n0.983994 0.180607 0.553369 N\n0.516006 0.180607 0.053369 N\n0.016006 0.819393 0.446631 N\n0.445214 0.671166 0.741511 Cl\n0.945214 0.328834 0.758489 Cl\n0.554786 0.328834 0.258489 Cl\n0.054786 0.671166 0.241511 Cl\n0.061878 0.849848 0.908642 O\n0.561878 0.150152 0.591358 O\n0.938122 0.150152 0.091358 O\n0.438122 0.849848 0.408642 O\n0.731779 0.922503 0.003543 O\n0.231779 0.077497 0.496457 O\n0.268221 0.077497 0.996457 O\n0.768221 0.922503 0.503543 O\n",
"nsites": 54,
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"elements": [
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"C",
"N",
"Cl",
"O"
],
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"density_atomic": 0.09356251692706723,
"volume": 577.1542042001014,
"volume_molar": 6.436488625775543,
"formula_full": "Zn2 H20 C8 N12 Cl4 O8",
"formula_reduced": "ZnH10C4N6(ClO2)2",
"formula_anonymous": "AB2C4D4E6F10",
"energy": -338.00159723,
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"updated_at": "2021-11-28T01:34:37.251000Z",
"spacegroup": 14
},
{
"id": "mp-1234431",
"created_at": "2022-09-04T14:39:06.235748Z",
"structure_string": "Mg1 Fe3 Ni2 Sb1 P6 O24\n1.0\n8.680400 -0.041729 -0.033151\n4.336658 7.520449 -0.034594\n4.334622 2.490152 7.094147\nMg Fe Ni Sb P O\n1 3 2 1 6 24\ndirect\n0.374803 0.375315 0.377177 Mg\n0.133779 0.133816 0.133369 Fe\n0.254004 0.254204 0.253239 Fe\n0.652226 0.651989 0.651974 Fe\n0.004924 0.005754 0.005808 Ni\n0.509321 0.508999 0.509039 Ni\n0.858346 0.858577 0.859221 Sb\n0.050274 0.747562 0.461558 P\n0.461753 0.050698 0.747821 P\n0.747062 0.462361 0.051727 P\n0.258373 0.555025 0.947904 P\n0.555025 0.948601 0.258242 P\n0.948487 0.257734 0.554788 P\n0.117773 0.305094 0.511866 O\n0.305990 0.511737 0.117221 O\n0.048494 0.900515 0.266776 O\n0.511659 0.117842 0.305950 O\n0.993550 0.845625 0.604662 O\n0.249072 0.605828 0.456818 O\n0.266951 0.048062 0.900400 O\n0.455779 0.249757 0.606477 O\n0.200270 0.393055 0.992649 O\n0.604824 0.455808 0.250623 O\n0.089036 0.752899 0.935725 O\n0.392977 0.993787 0.199859 O\n0.603765 0.995920 0.846285 O\n0.900094 0.267788 0.048513 O\n0.411557 0.583988 0.753185 O\n0.844229 0.604515 -0.000583 O\n0.584230 0.753618 0.410863 O\n0.752840 0.937016 0.088710 O\n0.753620 0.410799 0.583896 O\n0.993841 0.199692 0.392453 O\n0.532575 0.906647 0.656578 O\n0.936357 0.088451 0.752516 O\n0.657283 0.533979 0.906258 O\n0.906733 0.656634 0.530124 O\n",
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"elements": [
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"Ni",
"Sb",
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],
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"density": 3.5672878933321917,
"density_atomic": 0.0794213002444001,
"volume": 465.8699855849921,
"volume_molar": 7.582526024464847,
"formula_full": "Mg1 Fe3 Ni2 Sb1 P6 O24",
"formula_reduced": "MgFe3Ni2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -277.89026867,
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"updated_at": "2021-11-28T01:34:42.450000Z",
"spacegroup": 146
},
{
"id": "mp-1203395",
"created_at": "2022-09-04T14:39:08.698566Z",
"structure_string": "U2 H24 C8 Se2 N4 O16\n1.0\n0.000000 7.189398 0.000000\n1.374295 0.000000 -8.786384\n-11.330488 -3.594699 0.000000\nU H C Se N O\n2 24 8 2 4 16\ndirect\n0.153825 0.339107 0.307650 U\n0.846175 0.660893 0.692350 U\n0.481875 0.255414 0.636438 H\n0.154563 0.255414 0.636438 H\n0.518125 0.744586 0.363562 H\n0.845437 0.744586 0.363562 H\n0.488365 0.052681 0.636105 H\n0.147740 0.052681 0.636105 H\n0.511635 0.947319 0.363895 H\n0.852260 0.947319 0.363895 H\n0.667984 0.177543 0.749222 H\n0.081238 0.177543 0.749222 H\n0.332016 0.822457 0.250778 H\n0.918762 0.822457 0.250778 H\n0.575742 0.064799 0.899876 H\n0.324135 0.064799 0.899876 H\n0.424258 0.935201 0.100124 H\n0.675865 0.935201 0.100124 H\n0.393057 0.942777 0.786115 H\n0.606943 0.057223 0.213885 H\n0.396560 0.418982 0.793120 H\n0.603440 0.581018 0.206880 H\n0.577607 0.335813 0.904827 H\n0.327221 0.335813 0.904827 H\n0.422393 0.664187 0.095173 H\n0.672779 0.664187 0.095173 H\n0.516101 0.164921 0.691765 C\n0.175664 0.164921 0.691765 C\n0.483899 0.835079 0.308235 C\n0.824336 0.835079 0.308235 C\n0.422359 0.052922 0.844718 C\n0.577641 0.947078 0.155282 C\n0.424573 0.329051 0.849146 C\n0.575427 0.670949 0.150854 C\n0.284059 0.636171 0.568119 Se\n0.715941 0.363829 0.431881 Se\n0.384666 0.177479 0.769332 N\n0.615334 0.822521 0.230668 N\n0.023087 0.207964 0.046174 N\n0.976913 0.792036 0.953826 N\n0.174865 0.149547 0.349731 O\n0.825135 0.850453 0.650269 O\n0.131959 0.527620 0.263919 O\n0.868041 0.472380 0.736081 O\n0.253124 0.444613 0.506249 O\n0.746876 0.555387 0.493751 O\n0.515537 0.644133 0.665971 O\n0.150433 0.644133 0.665971 O\n0.484463 0.355867 0.334029 O\n0.849567 0.355867 0.334029 O\n0.204540 0.235379 0.105884 O\n0.901344 0.235379 0.105884 O\n0.795460 0.764621 0.894116 O\n0.098656 0.764621 0.894116 O\n0.968974 0.158777 0.937947 O\n0.031026 0.841223 0.062053 O\n",
"nsites": 56,
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],
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"volume": 715.7334613189463,
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"formula_full": "U2 H24 C8 Se2 N4 O16",
"formula_reduced": "UH12C4Se(NO4)2",
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"energy": -351.00010541,
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"spacegroup": 12
},
{
"id": "mp-1181798",
"created_at": "2022-09-04T14:39:06.326677Z",
"structure_string": "K4 Na4 Ti4 H8 O12 F16\n1.0\n11.071314 0.427966 0.000000\n-2.371897 10.087969 0.000000\n0.000000 0.000000 6.419980\nK Na Ti H O F\n4 4 4 8 12 16\ndirect\n0.365692 0.347786 0.664756 K\n0.634308 0.152214 0.164756 K\n0.634308 0.652214 0.335244 K\n0.365692 0.847786 0.835244 K\n0.099689 0.720368 0.433014 Na\n0.900311 0.779632 0.933014 Na\n0.900311 0.279632 0.566986 Na\n0.099689 0.220368 0.066986 Na\n0.151750 0.519844 0.940075 Ti\n0.848250 0.980156 0.440075 Ti\n0.848250 0.480156 0.059925 Ti\n0.151750 0.019844 0.559925 Ti\n0.356245 0.948184 0.361756 H\n0.643755 0.551816 0.861756 H\n0.643755 0.051816 0.638244 H\n0.356245 0.448184 0.138244 H\n0.005167 0.492500 0.444092 H\n0.994833 0.007500 0.944092 H\n0.994833 0.507500 0.555908 H\n0.005167 0.992500 0.055908 H\n0.446114 0.925688 0.255405 O\n0.553886 0.574312 0.755405 O\n0.553886 0.074312 0.744595 O\n0.446114 0.425688 0.244595 O\n0.274400 0.452006 0.027494 O\n0.725600 0.047994 0.527494 O\n0.725600 0.547994 0.972506 O\n0.274400 0.952006 0.472506 O\n0.479037 0.828033 0.365564 O\n0.520963 0.671967 0.865564 O\n0.520963 0.171967 0.634436 O\n0.479037 0.328033 0.134436 O\n0.026820 0.423567 0.138579 F\n0.973180 0.076433 0.638579 F\n0.973180 0.576433 0.861421 F\n0.026820 0.923567 0.361421 F\n0.214085 0.620382 0.705135 F\n0.785915 0.879618 0.205135 F\n0.785915 0.379618 0.294865 F\n0.214085 0.120382 0.794865 F\n0.176171 0.670341 0.115196 F\n0.823829 0.829659 0.615196 F\n0.823829 0.329659 0.884804 F\n0.176171 0.170341 0.384804 F\n0.092280 0.368754 0.766380 F\n0.907720 0.131246 0.266380 F\n0.907720 0.631246 0.233620 F\n0.092280 0.868754 0.733620 F\n",
"nsites": 48,
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"formula_full": "K4 Na4 Ti4 H8 O12 F16",
"formula_reduced": "KNaTiH2O3F4",
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"energy": -266.60628452000003,
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"updated_at": "2021-11-28T01:34:38.433000Z",
"spacegroup": 14
},
{
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{
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},
{
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"structure_string": "Li4 Mn2 Ni3 Sn1 P6 O24\n1.0\n8.606166 0.000000 0.000000\n4.139989 7.639978 0.000000\n4.130846 2.520654 7.225201\nLi Mn Ni Sn P O\n4 2 3 1 6 24\ndirect\n0.256980 0.642698 0.852299 Li\n0.692253 0.358979 0.156451 Li\n0.361387 0.154955 0.689501 Li\n0.156148 0.683806 0.363813 Li\n0.981808 0.999546 0.998264 Mn\n0.515039 0.501281 0.498461 Mn\n0.860515 0.853094 0.850215 Ni\n0.641444 0.650901 0.648254 Ni\n0.355897 0.346775 0.349824 Ni\n0.144906 0.148010 0.152502 Sn\n0.751580 0.043939 0.458963 P\n0.448732 0.749538 0.040557 P\n0.055103 0.463451 0.753881 P\n0.947582 0.553833 0.256729 P\n0.554622 0.250018 0.950992 P\n0.253142 0.950737 0.555323 P\n0.878764 0.509994 0.720740 O\n0.700591 0.889383 0.480746 O\n0.940991 0.737668 0.090578 O\n0.442133 0.704959 0.893973 O\n0.982280 0.394421 0.194910 O\n0.759379 0.565632 0.413228 O\n0.744294 0.096948 0.921405 O\n0.541945 0.419364 0.771000 O\n0.835965 0.004298 0.595786 O\n0.404944 0.756903 0.568894 O\n0.890581 0.099211 0.244652 O\n0.604024 0.821800 0.976813 O\n0.395326 0.180927 0.996186 O\n0.100340 0.925120 0.748697 O\n0.583555 0.234042 0.453669 O\n0.188931 0.990306 0.397026 O\n0.454452 0.580202 0.227939 O\n0.240395 0.892568 0.104302 O\n0.238097 0.449619 0.580102 O\n0.051022 0.596111 0.824296 O\n0.525591 0.304761 0.108618 O\n0.097642 0.250627 0.895018 O\n0.313668 0.105891 0.522103 O\n0.107950 0.514685 0.316293 O\n",
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"formula_full": "Li4 Mn2 Ni3 Sn1 P6 O24",
"formula_reduced": "Li4Mn2Ni3Sn(PO4)6",
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},
{
"id": "mp-766700",
"created_at": "2022-09-04T14:44:16.966194Z",
"structure_string": "Li12 Cr1 Co3 P4 C4 O28\n1.0\n6.456218 0.000000 0.000000\n0.000000 8.492093 0.000000\n0.000000 0.813407 9.969691\nLi Cr Co P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.900703 0.619151 Li\n0.000000 0.903615 0.116800 Li\n0.228402 0.724609 0.875051 Li\n0.771598 0.724609 0.875051 Li\n0.227871 0.725241 0.375158 Li\n0.772129 0.725241 0.375158 Li\n0.728499 0.275563 0.626662 Li\n0.271501 0.275563 0.626662 Li\n0.727272 0.275575 0.123466 Li\n0.272728 0.275575 0.123466 Li\n0.500000 0.096416 0.882271 Li\n0.500000 0.095369 0.382156 Li\n0.000000 0.334479 0.392160 Cr\n0.500000 0.667878 0.605618 Co\n0.500000 0.668882 0.104870 Co\n0.000000 0.332615 0.895459 Co\n0.000000 0.586749 0.640693 P\n0.000000 0.589855 0.139050 P\n0.500000 0.413377 0.860267 P\n0.500000 0.413939 0.359347 P\n0.500000 0.963282 0.648847 C\n0.500000 0.963299 0.149169 C\n0.000000 0.037802 0.850969 C\n0.000000 0.031362 0.352478 C\n0.500000 0.926758 0.525725 O\n0.000000 0.891891 0.820424 O\n0.500000 0.927812 0.026002 O\n0.500000 0.848228 0.743894 O\n0.000000 0.887680 0.317657 O\n0.500000 0.847848 0.243837 O\n0.187296 0.690099 0.588209 O\n0.812704 0.690099 0.588209 O\n0.187930 0.691153 0.084799 O\n0.812070 0.691153 0.084799 O\n0.500000 0.579724 0.911968 O\n0.000000 0.567438 0.797110 O\n0.500000 0.579660 0.412213 O\n0.000000 0.578798 0.294614 O\n0.500000 0.431876 0.703521 O\n0.000000 0.420038 0.589231 O\n0.500000 0.432868 0.203010 O\n0.000000 0.420821 0.090157 O\n0.312884 0.309325 0.912350 O\n0.687116 0.309325 0.912350 O\n0.686166 0.309674 0.412514 O\n0.313834 0.309674 0.412514 O\n0.000000 0.153227 0.755888 O\n0.500000 0.109215 0.679533 O\n0.000000 0.148486 0.258531 O\n0.000000 0.074388 0.973917 O\n0.500000 0.109317 0.180357 O\n0.000000 0.061829 0.476689 O\n",
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}
]
}