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{
"id": "mp-777806",
"created_at": "2022-09-04T14:43:57.071315Z",
"structure_string": "Li16 Ni8 P16 O56\n1.0\n17.908010 0.000000 0.000000\n0.000000 7.697740 0.000000\n0.000000 0.318277 8.185895\nLi Ni P O\n16 8 16 56\ndirect\n0.541547 0.304562 0.001588 Li\n0.292677 0.836066 0.015552 Li\n0.788627 0.655677 0.071608 Li\n0.098648 0.316481 0.118440 Li\n0.557316 0.840420 0.168659 Li\n0.364058 0.580976 0.247557 Li\n0.945002 0.901301 0.274470 Li\n0.186265 0.239081 0.495919 Li\n0.686265 0.760919 0.504081 Li\n0.445002 0.098699 0.725530 Li\n0.864058 0.419024 0.752443 Li\n0.057316 0.159580 0.831341 Li\n0.598648 0.683519 0.881560 Li\n0.288627 0.344323 0.928392 Li\n0.792677 0.163934 0.984448 Li\n0.041547 0.695438 0.998412 Li\n0.539411 0.110726 0.410282 Ni\n0.790237 0.411161 0.409292 Ni\n0.290472 0.904758 0.404454 Ni\n0.043513 0.587139 0.402276 Ni\n0.543513 0.412861 0.597724 Ni\n0.790472 0.095242 0.595546 Ni\n0.290237 0.588839 0.590708 Ni\n0.039411 0.889274 0.589718 Ni\n0.407709 0.071319 0.133496 P\n0.925533 0.446315 0.135008 P\n0.632908 0.445847 0.241730 P\n0.201737 0.592560 0.222860 P\n0.696448 0.089992 0.243759 P\n0.131107 0.938824 0.240006 P\n0.373891 0.254173 0.436343 P\n0.954993 0.241695 0.436918 P\n0.454993 0.758305 0.563082 P\n0.873891 0.745827 0.563657 P\n0.631107 0.061176 0.759994 P\n0.196448 0.910008 0.756241 P\n0.701737 0.407440 0.777140 P\n0.132908 0.554153 0.758270 P\n0.425533 0.553685 0.864992 P\n0.907709 0.928681 0.866504 P\n0.401840 0.131245 0.955925 O\n0.921699 0.399567 0.958257 O\n0.595310 0.553561 0.103877 O\n0.249011 0.515959 0.090501 O\n0.090260 0.054494 0.115056 O\n0.661685 0.269618 0.155435 O\n0.739131 0.998808 0.114003 O\n0.163480 0.771055 0.141668 O\n0.489535 0.038068 0.187992 O\n0.849964 0.501571 0.206028 O\n0.990942 0.571031 0.173357 O\n0.352279 0.925619 0.184331 O\n0.382576 0.237260 0.239360 O\n0.948475 0.267565 0.238217 O\n0.194627 0.035684 0.323603 O\n0.139995 0.469486 0.290499 O\n0.631590 0.976605 0.315643 O\n0.697400 0.545878 0.319865 O\n0.577979 0.362650 0.365177 O\n0.249281 0.669404 0.356689 O\n0.744894 0.169339 0.374941 O\n0.079697 0.837773 0.361394 O\n0.329792 0.419987 0.438130 O\n0.982198 0.057462 0.452259 O\n0.510935 0.632852 0.495537 O\n0.452149 0.266019 0.510783 O\n0.376700 0.735863 0.491668 O\n0.330842 0.103867 0.514761 O\n0.830842 0.896133 0.485239 O\n0.876700 0.264137 0.508332 O\n0.952149 0.733981 0.489217 O\n0.010935 0.367148 0.504463 O\n0.482198 0.942538 0.547741 O\n0.829792 0.580013 0.561870 O\n0.579697 0.162227 0.638606 O\n0.244894 0.830661 0.625059 O\n0.749281 0.330596 0.643311 O\n0.077979 0.637350 0.634823 O\n0.197400 0.454122 0.680135 O\n0.131590 0.023395 0.684357 O\n0.639995 0.530514 0.709501 O\n0.694627 0.964316 0.676397 O\n0.448475 0.732435 0.761783 O\n0.882576 0.762740 0.760640 O\n0.852279 0.074381 0.815669 O\n0.490942 0.428969 0.826643 O\n0.349964 0.498429 0.793972 O\n0.989535 0.961932 0.812008 O\n0.663480 0.228945 0.858332 O\n0.239131 0.001192 0.885997 O\n0.161685 0.730382 0.844565 O\n0.590260 0.945506 0.884944 O\n0.749011 0.484041 0.909499 O\n0.095310 0.446439 0.896123 O\n0.421699 0.600433 0.041743 O\n0.901840 0.868755 0.044075 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.90209924003356,
"density_atomic": 0.08507353849037812,
"volume": 1128.4354889136023,
"volume_molar": 7.078747242517847,
"formula_full": "Li16 Ni8 P16 O56",
"formula_reduced": "Li2NiP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -673.56555234,
"energy_per_atom": -7.016307836875,
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"energy_uncorrected": -614.76555234,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:21.376000Z",
"spacegroup": 4
},
{
"id": "mp-1229091",
"created_at": "2022-09-04T14:43:57.050885Z",
"structure_string": "Fe4 P4 H12 C4 O26\n1.0\n-4.704111 0.000000 1.560955\n0.066371 0.000000 -7.488963\n0.000000 -17.856865 0.000000\nFe P H C O\n4 4 12 4 26\ndirect\n0.922079 0.935496 0.153038 Fe\n0.077921 0.564504 0.653038 Fe\n0.078551 0.064411 0.847345 Fe\n0.921449 0.435589 0.347345 Fe\n0.281780 0.644110 0.188872 P\n0.718220 0.855890 0.688872 P\n0.718605 0.357007 0.811991 P\n0.281395 0.142993 0.311991 P\n0.687396 0.192970 0.201657 H\n0.312604 0.307030 0.701657 H\n0.297937 0.801923 0.800371 H\n0.702063 0.698077 0.300371 H\n0.640798 0.181468 0.113158 H\n0.359202 0.318532 0.613158 H\n0.408470 0.845736 0.883553 H\n0.591530 0.654264 0.383553 H\n0.305368 0.499317 0.142049 H\n0.694632 0.000683 0.642049 H\n0.691675 0.500338 0.859006 H\n0.308325 0.999662 0.359006 H\n0.149837 0.072043 0.007197 C\n0.850163 0.427957 0.507197 C\n0.847602 0.929526 0.993573 C\n0.152398 0.570474 0.493573 C\n0.138774 0.051240 0.239614 O\n0.861226 0.448760 0.739614 O\n0.862508 0.945397 0.761622 O\n0.137492 0.554603 0.261622 O\n0.764657 0.164328 0.153524 O\n0.235343 0.335672 0.653524 O\n0.244150 0.836076 0.850616 O\n0.755850 0.663924 0.350616 O\n0.707600 0.854889 0.050742 O\n0.292400 0.645111 0.550742 O\n0.291879 0.146360 0.949962 O\n0.708121 0.353640 0.449962 O\n0.228389 0.102080 0.074608 O\n0.771611 0.397920 0.574608 O\n0.767294 0.902401 0.925885 O\n0.232706 0.597599 0.425885 O\n0.587554 0.772682 0.209062 O\n0.412446 0.727318 0.709062 O\n0.414148 0.225862 0.791670 O\n0.585852 0.274138 0.291670 O\n0.106494 0.741565 0.143911 O\n0.893506 0.758435 0.643911 O\n0.895121 0.259552 0.856699 O\n0.104879 0.240448 0.356699 O\n0.758039 0.384623 0.017975 O\n0.241961 0.115377 0.517975 O\n",
"nsites": 50,
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"elements": [
"Fe",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Fe-H-O-P",
"density": 2.1798833877853534,
"density_atomic": 0.0797158368816822,
"volume": 627.2279380847777,
"volume_molar": 7.554509863502193,
"formula_full": "Fe4 P4 H12 C4 O26",
"formula_reduced": "Fe2P2H6C2O13",
"formula_anonymous": "A2B2C2D6E13",
"energy": -336.72287500000004,
"energy_per_atom": -6.734457500000001,
"energy_above_hull": null,
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"energy_uncorrected": -309.836875,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.594000Z",
"spacegroup": 4
},
{
"id": "mp-1103816",
"created_at": "2022-09-04T14:43:57.053921Z",
"structure_string": "Ba2 Ga2 H10\n1.0\n4.611658 0.000000 0.000000\n0.000000 5.024557 0.000000\n0.000000 0.025949 8.598595\nBa Ga H\n2 2 10\ndirect\n0.758243 0.754192 0.339949 Ba\n0.258243 0.245808 0.660051 Ba\n0.170822 0.255985 0.144144 Ga\n0.670822 0.744015 0.855856 Ga\n0.822135 0.255858 0.157770 H\n0.322135 0.744142 0.842230 H\n0.271870 0.008623 0.250124 H\n0.771870 0.991377 0.749876 H\n0.271575 0.522729 0.231791 H\n0.771575 0.477271 0.768209 H\n0.295645 0.239271 0.974026 H\n0.795645 0.760729 0.025974 H\n0.761219 0.253496 0.482858 H\n0.261219 0.746504 0.517142 H\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"H"
],
"chemical_system": "Ba-Ga-H",
"density": 3.535218873542003,
"density_atomic": 0.07026607127486656,
"volume": 199.24267496377948,
"volume_molar": 8.57048167164863,
"formula_full": "Ba2 Ga2 H10",
"formula_reduced": "BaGaH5",
"formula_anonymous": "ABC5",
"energy": -48.93054065,
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"updated_at": "2021-11-28T01:36:10.180000Z",
"spacegroup": 4
},
{
"id": "mp-1664598",
"created_at": "2022-09-04T14:43:57.090397Z",
"structure_string": "Li4 Mn6 Fe2 O16\n1.0\n5.968636 -0.052658 -0.000090\n2.939989 4.990493 -0.000090\n-0.000157 -0.000121 9.503403\nLi Mn Fe O\n4 6 2 16\ndirect\n0.666083 0.663903 0.889911 Li\n0.333901 0.336118 0.389897 Li\n0.004713 0.994071 0.998106 Li\n0.995249 0.005958 0.498111 Li\n0.828331 0.338949 0.213457 Mn\n0.171659 0.661071 0.713457 Mn\n0.339469 0.831830 0.217723 Mn\n0.830617 0.828372 0.213148 Mn\n0.169356 0.171653 0.713152 Mn\n0.660518 0.168172 0.717722 Mn\n0.674266 0.666346 0.493070 Fe\n0.325709 0.333653 0.993072 Fe\n0.690637 0.654185 0.101826 O\n0.309387 0.345807 0.601835 O\n0.974177 0.010554 0.312324 O\n0.025767 0.989494 0.812312 O\n0.321105 0.838924 0.599699 O\n0.846718 0.327779 0.604011 O\n0.156300 0.161536 0.105997 O\n0.843671 0.838490 0.605994 O\n0.153282 0.672264 0.104022 O\n0.678871 0.161093 0.099697 O\n0.525374 0.516335 0.334728 O\n0.534283 0.961997 0.336600 O\n0.962387 0.515410 0.333318 O\n0.037595 0.484636 0.833311 O\n0.465658 0.038026 0.836623 O\n0.474615 0.483677 0.834719 O\n",
"nsites": 28,
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"elements": [
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"Fe",
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],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.231375409088492,
"density_atomic": 0.09840313982055147,
"volume": 284.54376609385594,
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"formula_full": "Li4 Mn6 Fe2 O16",
"formula_reduced": "Li2Mn3FeO8",
"formula_anonymous": "AB2C3D8",
"energy": -214.0899278,
"energy_per_atom": -7.64606885,
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"updated_at": "2021-11-28T01:36:19.458000Z",
"spacegroup": 4
},
{
"id": "mp-1223061",
"created_at": "2022-09-04T14:43:57.391150Z",
"structure_string": "La2 N2 O10\n1.0\n3.778907 0.000000 0.000000\n0.000000 6.899846 0.000000\n0.000000 0.129447 8.295646\nLa N O\n2 2 10\ndirect\n0.254319 0.728087 0.131422 La\n0.754319 0.271913 0.868578 La\n0.639015 0.765093 0.454059 N\n0.139015 0.234907 0.545941 N\n0.760199 0.845724 0.318445 O\n0.260199 0.154276 0.681555 O\n0.763475 0.806921 0.584208 O\n0.263475 0.193079 0.415792 O\n0.743239 0.961165 0.984320 O\n0.243239 0.038835 0.015680 O\n0.755390 0.502765 0.082328 O\n0.255390 0.497235 0.917672 O\n0.386363 0.646766 0.434624 O\n0.886363 0.353234 0.565376 O\n",
"nsites": 14,
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"elements": [
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"N",
"O"
],
"chemical_system": "La-N-O",
"density": 3.576101757637321,
"density_atomic": 0.06472502441536483,
"volume": 216.299648033452,
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"formula_full": "La2 N2 O10",
"formula_reduced": "LaNO5",
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"updated_at": "2021-11-28T01:36:16.779000Z",
"spacegroup": 4
},
{
"id": "mp-1147724",
"created_at": "2022-09-04T14:43:57.406098Z",
"structure_string": "Li16 Zn4 P8 S32\n1.0\n9.451637 0.000000 0.000000\n0.000000 5.757193 0.000000\n0.000000 0.012440 22.979156\nLi Zn P S\n16 4 8 32\ndirect\n0.751811 0.252680 0.816595 Li\n0.251811 0.747320 0.183405 Li\n0.251983 0.750027 0.937826 Li\n0.751983 0.249973 0.062174 Li\n0.006505 0.749474 0.811609 Li\n0.506505 0.250526 0.188391 Li\n0.499485 0.250818 0.937486 Li\n0.999485 0.749182 0.062514 Li\n0.496527 0.752266 0.810849 Li\n0.002845 0.252198 0.936393 Li\n0.497016 0.752863 0.561494 Li\n0.003992 0.251330 0.685989 Li\n0.503992 0.748670 0.314011 Li\n0.997016 0.247137 0.438506 Li\n0.502845 0.747802 0.063607 Li\n0.996527 0.247734 0.189151 Li\n0.492920 0.252466 0.686949 Zn\n0.500201 0.250173 0.437433 Zn\n0.000201 0.749827 0.562567 Zn\n0.992920 0.747534 0.313051 Zn\n0.249519 0.241519 0.812709 P\n0.750196 0.750784 0.937139 P\n0.249546 0.250550 0.562053 P\n0.749225 0.740096 0.687230 P\n0.249225 0.259904 0.312770 P\n0.749546 0.749450 0.437947 P\n0.250196 0.249216 0.062861 P\n0.749519 0.758481 0.187291 P\n0.130384 0.041394 0.760090 S\n0.626834 0.543179 0.884451 S\n0.135675 0.026233 0.509858 S\n0.628537 0.529843 0.634492 S\n0.131141 0.029581 0.261041 S\n0.638099 0.524184 0.385438 S\n0.128350 0.040480 0.010227 S\n0.635668 0.535248 0.134722 S\n0.361733 0.039137 0.617975 S\n0.866252 0.536034 0.741635 S\n0.363500 0.046423 0.367473 S\n0.863255 0.540416 0.494067 S\n0.373376 0.041485 0.115682 S\n0.870845 0.543781 0.240696 S\n0.372117 0.034698 0.866053 S\n0.872470 0.539978 0.989144 S\n0.135668 0.464752 0.865278 S\n0.628350 0.959520 0.989773 S\n0.138099 0.475816 0.614562 S\n0.631141 0.970419 0.738959 S\n0.128537 0.470157 0.365508 S\n0.635675 0.973767 0.490142 S\n0.126834 0.456821 0.115549 S\n0.630384 0.958606 0.239910 S\n0.370845 0.456219 0.759304 S\n0.873376 0.958515 0.884318 S\n0.363255 0.459584 0.505933 S\n0.863500 0.953577 0.632527 S\n0.366252 0.463966 0.258365 S\n0.861733 0.960863 0.382025 S\n0.372470 0.460022 0.010856 S\n0.872117 0.965302 0.133947 S\n",
"nsites": 60,
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"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.1866300657009865,
"density_atomic": 0.0479843210853921,
"volume": 1250.4084384819157,
"volume_molar": 12.550226040049829,
"formula_full": "Li16 Zn4 P8 S32",
"formula_reduced": "Li4Zn(PS4)2",
"formula_anonymous": "AB2C4D8",
"energy": -275.33265625,
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"updated_at": "2021-11-28T01:36:10.143000Z",
"spacegroup": 4
},
{
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