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{
"count": 146323,
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{
"id": "mp-10973",
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"structure_string": "K8 Ga12 Cu4 Se24\n1.0\n5.605030 5.591690 0.000000\n-5.605030 5.591690 0.000000\n0.000000 2.801500 20.957169\nK Ga Cu Se\n8 12 4 24\ndirect\n0.777329 0.393105 0.419807 K\n0.236157 0.103938 0.580445 K\n0.103938 0.236157 0.080445 K\n0.763843 0.896062 0.419555 K\n0.393105 0.777329 0.919807 K\n0.222671 0.606895 0.580193 K\n0.896062 0.763843 0.919555 K\n0.606895 0.222671 0.080193 K\n0.154568 0.280983 0.879291 Ga\n0.845432 0.719017 0.120709 Ga\n0.719017 0.845432 0.620709 Ga\n0.346104 0.719886 0.119690 Ga\n0.280114 0.653896 0.380310 Ga\n0.653896 0.280114 0.880310 Ga\n0.719886 0.346104 0.619690 Ga\n0.557955 0.442045 0.250000 Ga\n0.442045 0.557955 0.750000 Ga\n0.068317 0.931683 0.250000 Ga\n0.280983 0.154568 0.379291 Ga\n0.931683 0.068317 0.750000 Ga\n0.064508 0.437830 0.249781 Cu\n0.562170 0.935492 0.250219 Cu\n0.935492 0.562170 0.750219 Cu\n0.437830 0.064508 0.749781 Cu\n0.332355 0.966186 0.180650 Se\n0.709726 0.112399 0.550735 Se\n0.112399 0.709726 0.050735 Se\n0.290274 0.887601 0.449265 Se\n0.442339 0.329374 0.680328 Se\n0.670626 0.557661 0.819672 Se\n0.557661 0.670626 0.319672 Se\n0.329374 0.442339 0.180328 Se\n0.385831 0.235983 0.949549 Se\n0.764017 0.614169 0.550451 Se\n0.614169 0.764017 0.050451 Se\n0.235983 0.385831 0.449549 Se\n0.167967 0.035465 0.817604 Se\n0.964535 0.832033 0.682396 Se\n0.832033 0.964535 0.182396 Se\n0.035465 0.167967 0.317604 Se\n0.033814 0.667645 0.319350 Se\n0.667645 0.033814 0.819350 Se\n0.966186 0.332355 0.680650 Se\n0.557329 0.172108 0.317631 Se\n0.827892 0.442671 0.182369 Se\n0.442671 0.827892 0.682369 Se\n0.172108 0.557329 0.817631 Se\n0.887601 0.290274 0.949265 Se\n",
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"Ga",
"Cu",
"Se"
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"formula_full": "K8 Ga12 Cu4 Se24",
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"updated_at": "2021-11-28T01:37:59.437000Z",
"spacegroup": 15
},
{
"id": "mp-696012",
"created_at": "2022-09-04T14:41:55.620216Z",
"structure_string": "Mo4 P20 O60\n1.0\n14.026483 0.000000 0.000000\n0.000000 9.400079 0.000000\n0.000000 3.767972 9.963471\nMo P O\n4 20 60\ndirect\n0.000164 0.499233 0.250708 Mo\n0.999836 0.500767 0.749292 Mo\n0.499836 0.499233 0.750708 Mo\n0.500164 0.500767 0.249292 Mo\n0.747930 0.995063 0.481436 P\n0.856091 0.474133 0.508212 P\n0.357771 0.523351 0.491183 P\n0.916789 0.179289 0.485258 P\n0.252070 0.004937 0.518564 P\n0.083211 0.820711 0.514742 P\n0.642229 0.476649 0.508817 P\n0.923235 0.182524 0.990703 P\n0.416789 0.820711 0.014742 P\n0.143909 0.525867 0.491788 P\n0.752070 0.995063 0.981436 P\n0.247930 0.004937 0.018564 P\n0.356091 0.525867 0.991788 P\n0.583211 0.179289 0.985258 P\n0.423235 0.817476 0.509297 P\n0.643909 0.474133 0.008212 P\n0.857771 0.476649 0.008817 P\n0.076765 0.817476 0.009297 P\n0.576765 0.182524 0.490703 P\n0.142229 0.523351 0.991183 P\n0.245534 0.078161 0.367940 O\n0.352559 0.702488 0.963340 O\n0.527641 0.283124 0.861285 O\n0.621484 0.501241 0.137791 O\n0.032562 0.929584 0.401391 O\n0.254466 0.078161 0.867940 O\n0.143190 0.700618 0.959675 O\n0.643190 0.299382 0.540325 O\n0.250688 0.471630 0.533616 O\n0.158949 0.892341 0.069598 O\n0.967438 0.070416 0.598609 O\n0.878934 0.505705 0.137820 O\n0.166680 0.885887 0.582549 O\n0.472359 0.716876 0.138715 O\n0.121066 0.494295 0.862180 O\n0.356810 0.700618 0.459675 O\n0.581481 0.559272 0.890152 O\n0.647441 0.297512 0.036660 O\n0.621066 0.505705 0.637820 O\n0.852559 0.297512 0.536660 O\n0.972359 0.283124 0.361285 O\n0.580387 0.561457 0.389902 O\n0.473891 0.714768 0.638453 O\n0.526109 0.285232 0.361547 O\n0.081481 0.440728 0.609848 O\n0.749312 0.528370 0.466384 O\n0.254591 0.126071 0.581156 O\n0.841051 0.107659 0.930402 O\n0.658949 0.107659 0.430402 O\n0.856810 0.299382 0.040325 O\n0.750688 0.528370 0.966384 O\n0.080387 0.438543 0.110098 O\n0.745409 0.873929 0.418844 O\n0.467438 0.929584 0.901391 O\n0.666680 0.114113 0.917451 O\n0.878516 0.501241 0.637791 O\n0.520663 0.081106 0.602645 O\n0.020663 0.918894 0.897355 O\n0.919613 0.561457 0.889902 O\n0.754591 0.873929 0.918844 O\n0.745534 0.921839 0.132060 O\n0.249312 0.471630 0.033616 O\n0.378516 0.498759 0.862209 O\n0.333320 0.885887 0.082549 O\n0.754466 0.921839 0.632060 O\n0.341051 0.892341 0.569598 O\n0.479337 0.918894 0.397355 O\n0.833320 0.114113 0.417451 O\n0.026109 0.714768 0.138453 O\n0.419613 0.438543 0.610098 O\n0.418519 0.440728 0.109848 O\n0.979337 0.081106 0.102645 O\n0.973891 0.285232 0.861547 O\n0.027641 0.716876 0.638715 O\n0.121484 0.498759 0.362209 O\n0.532562 0.070416 0.098609 O\n0.918519 0.559272 0.390152 O\n0.378934 0.494295 0.362180 O\n0.147441 0.702488 0.463340 O\n0.245409 0.126071 0.081156 O\n",
"nsites": 84,
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"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
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"volume": 1313.6841325075059,
"volume_molar": 9.418084238260349,
"formula_full": "Mo4 P20 O60",
"formula_reduced": "Mo(PO3)5",
"formula_anonymous": "AB5C15",
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"updated_at": "2021-11-28T01:35:30.224000Z",
"spacegroup": 14
},
{
"id": "mp-8570",
"created_at": "2022-09-04T14:43:08.180359Z",
"structure_string": "Ba12 Zr8 S28\n1.0\n7.170910 0.000000 0.000000\n0.000000 7.170910 0.000000\n0.000000 0.000000 25.547619\nBa Zr S\n12 8 28\ndirect\n0.254791 0.745209 0.500000 Ba\n0.754791 0.754791 0.000000 Ba\n0.245209 0.245209 0.000000 Ba\n0.745209 0.254791 0.500000 Ba\n0.765318 0.234682 0.681115 Ba\n0.234682 0.765318 0.681115 Ba\n0.234682 0.765318 0.318885 Ba\n0.734682 0.734682 0.181115 Ba\n0.265318 0.265318 0.181115 Ba\n0.734682 0.734682 0.818885 Ba\n0.265318 0.265318 0.818885 Ba\n0.765318 0.234682 0.318885 Ba\n0.749068 0.749068 0.599897 Zr\n0.250932 0.250932 0.599897 Zr\n0.749068 0.749068 0.400103 Zr\n0.249068 0.750932 0.099897 Zr\n0.750932 0.249068 0.099897 Zr\n0.750932 0.249068 0.900103 Zr\n0.249068 0.750932 0.900103 Zr\n0.250932 0.250932 0.400103 Zr\n0.000000 0.500000 0.404267 S\n0.000000 0.500000 0.904267 S\n0.500000 0.000000 0.095733 S\n0.500000 0.000000 0.595733 S\n0.000000 0.500000 0.595733 S\n0.000000 0.500000 0.095733 S\n0.500000 0.000000 0.904267 S\n0.500000 0.000000 0.404267 S\n0.500000 0.500000 0.612714 S\n0.000000 0.000000 0.112714 S\n0.000000 0.000000 0.887286 S\n0.500000 0.500000 0.387286 S\n0.786002 0.786002 0.697915 S\n0.213998 0.213998 0.697915 S\n0.786002 0.786002 0.302085 S\n0.286002 0.713998 0.197915 S\n0.713998 0.286002 0.197915 S\n0.713998 0.286002 0.802085 S\n0.286002 0.713998 0.802085 S\n0.213998 0.213998 0.302085 S\n0.000000 0.000000 0.418175 S\n0.500000 0.500000 0.918175 S\n0.500000 0.500000 0.081825 S\n0.000000 0.000000 0.581825 S\n0.293983 0.293983 0.500000 S\n0.206017 0.793983 0.000000 S\n0.793983 0.206017 0.000000 S\n0.706017 0.706017 0.500000 S\n",
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"elements": [
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"Zr",
"S"
],
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"density": 4.140306572163254,
"density_atomic": 0.03653778895531484,
"volume": 1313.708392664462,
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"formula_full": "Ba12 Zr8 S28",
"formula_reduced": "Ba3Zr2S7",
"formula_anonymous": "A2B3C7",
"energy": -310.42776228,
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"updated_at": "2021-11-28T01:36:03.143000Z",
"spacegroup": 136
},
{
"id": "mp-1210654",
"created_at": "2022-09-04T14:42:22.448812Z",
"structure_string": "Na15 Ca12 Si18 O54\n1.0\n5.324563 -9.222413 0.000000\n5.324563 9.222413 0.000000\n0.000000 0.000000 13.377042\nNa Ca Si O\n15 12 18 54\ndirect\n0.192250 0.488432 0.830913 Na\n0.296182 0.807750 0.497580 Na\n0.511568 0.703818 0.164247 Na\n0.997689 0.666820 0.401055 Na\n0.669131 0.002311 0.067722 Na\n0.333180 0.330869 0.734389 Na\n0.482514 0.651110 0.664370 Na\n0.168596 0.517486 0.331037 Na\n0.348890 0.831404 0.997704 Na\n0.817022 0.837159 0.990260 Na\n0.020137 0.182978 0.656927 Na\n0.162841 0.979863 0.323593 Na\n0.841610 0.308765 0.994422 Na\n0.467155 0.158390 0.661089 Na\n0.691235 0.532845 0.327755 Na\n0.848847 0.342416 0.488893 Ca\n0.493569 0.151153 0.155559 Ca\n0.657584 0.506431 0.822226 Ca\n0.832993 0.851490 0.479998 Ca\n0.018497 0.167007 0.146665 Ca\n0.148510 0.981503 0.813331 Ca\n0.648600 0.002127 0.575976 Ca\n0.353527 0.351400 0.242643 Ca\n0.997873 0.646473 0.909310 Ca\n0.977009 0.643160 0.651627 Ca\n0.666151 0.022991 0.318294 Ca\n0.356840 0.333849 0.984961 Ca\n0.819406 0.288430 0.762833 Si\n0.469025 0.180594 0.429500 Si\n0.711570 0.530975 0.096166 Si\n0.490589 0.653741 0.428539 Si\n0.163152 0.509411 0.095205 Si\n0.346259 0.836848 0.761872 Si\n0.516782 0.705450 0.891579 Si\n0.188668 0.483218 0.558245 Si\n0.294550 0.811332 0.224912 Si\n0.517489 0.138945 0.882524 Si\n0.621456 0.482511 0.549191 Si\n0.861055 0.378544 0.215857 Si\n0.987863 0.156412 0.883908 Si\n0.168549 0.012137 0.550575 Si\n0.843588 0.831451 0.217241 Si\n0.815287 0.854598 0.752155 Si\n0.039311 0.184713 0.418822 Si\n0.145402 0.960689 0.085489 Si\n0.863369 0.105283 0.433754 O\n0.241914 0.136631 0.100421 O\n0.894717 0.758086 0.767088 O\n0.667450 0.173697 0.821869 O\n0.506247 0.332550 0.488536 O\n0.826303 0.493753 0.155202 O\n0.777734 0.939525 0.209182 O\n0.161791 0.222266 0.875848 O\n0.060475 0.838209 0.542515 O\n0.584539 0.830713 0.436074 O\n0.246173 0.415461 0.102741 O\n0.169287 0.753827 0.769408 O\n0.554658 0.777729 0.000304 O\n0.223071 0.445342 0.666970 O\n0.222271 0.776929 0.333637 O\n0.812202 0.231433 0.648281 O\n0.419231 0.187798 0.314948 O\n0.768567 0.580769 0.981614 O\n0.928495 0.008901 0.810501 O\n0.080406 0.071505 0.477168 O\n0.991099 0.919594 0.143835 O\n0.399655 0.744105 0.834193 O\n0.344449 0.600345 0.500860 O\n0.255895 0.655551 0.167527 O\n0.788358 0.523623 0.527864 O\n0.735265 0.211642 0.194531 O\n0.476377 0.264735 0.861198 O\n0.779204 0.891632 0.641606 O\n0.112428 0.220796 0.308272 O\n0.108368 0.887572 0.974939 O\n0.948644 0.271427 0.824896 O\n0.322783 0.051356 0.491563 O\n0.728573 0.677217 0.158229 O\n0.451517 0.531932 0.878859 O\n0.080415 0.548483 0.545526 O\n0.468068 0.919585 0.212192 O\n0.521211 0.089663 0.996485 O\n0.568453 0.478789 0.663152 O\n0.910337 0.431547 0.329818 O\n0.607273 0.613287 0.486346 O\n0.006014 0.392727 0.153013 O\n0.386713 0.993986 0.819679 O\n0.427881 0.870084 0.654618 O\n0.442203 0.572119 0.321285 O\n0.129916 0.557797 0.987951 O\n0.909357 0.113703 0.992150 O\n0.204346 0.090643 0.658817 O\n0.886297 0.795654 0.325483 O\n0.857779 0.455994 0.782117 O\n0.598215 0.142221 0.448784 O\n0.544006 0.401785 0.115450 O\n0.665506 0.773033 0.819648 O\n0.107527 0.334494 0.486314 O\n0.226967 0.892473 0.152981 O\n",
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],
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"density": 2.7747394131267598,
"density_atomic": 0.07535578031754275,
"volume": 1313.7678301893038,
"volume_molar": 7.991610908444207,
"formula_full": "Na15 Ca12 Si18 O54",
"formula_reduced": "Na5Ca4(SiO3)6",
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"energy": -707.60143178,
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"updated_at": "2021-11-28T01:35:43.175000Z",
"spacegroup": 144
},
{
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{
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}